( 2 Jun 94)
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* *
* Section 2 - Input Description *
* *
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This section of the manual describes the input to
GAMESS. The section is written in a reference, rather
than tutorial fashion. However, there are frequent
reminders that more information can be found on a
particular input group, or type of calculation, in the
'Further Information' section of this manual. There are
also a number of examples shown in the 'Input Examples'
section.
The order of this section is chosen to approximate the
order in which most people prepare their input ($CONTRL,
$BASIS/$DATA, $GUESS, and so on). After that comes run
type related input, then properties input, integral format
input, and finally CI/MCSCF input. The next page contains
a list of all possible input groups, in the order in which
they can be found in this section.
*
name function module:routine
---- -------- --------------
$CONTRL chemical control data INPUTA:START
$SYSTEM computer related control data INPUTA:START
$BASIS basis set INPUTB:BASISS
$DATA molecule, basis set INPUTB:MOLE
$ZMAT coded z-matrix ZMATRX:ZMATIN
$LIBE linear bend data ZMATRX:LIBE
$SCF HF-SCF wavefunction control SCFLIB:SCFIN
$MP2 2nd order Moller-Plesset MP2 :MP2INP
$GUESS initial orbital selection GUESS :GUESMO
$VEC orbitals (formatted) GUESS :READMO
$STATPT geometry search control STATPT:SETSIG
$TRUDGE nongradient optimization TRUDGE:TRUINP
$TRURST restart data for TRUDGE TRUDGE:TRUDGX
$FORCE hessian, normal coordinates HESS :HESSX
$HESS force constant matrix (formatted) HESS :FCMIN
$GRAD gradient vector (formatted) HESS :EGIN
$DIPDR dipole deriv. matrix (formatted) HESS :DDMIN
$VIB HESSIAN restart data (formatted) HESS :HSSNUM
$MASS isotope selection VIBANL:RAMS
$IRC reaction path RXNCRD:IRCX
$FFCALC finite electric field FFIELD:FFLDX
$LOCAL Boys localization control LOCAL :LMOINP
$ELMOM electrostatic moments PRPLIB:INPELM
$ELPOT electrostatic potential PRPLIB:INPELP
$ELDENS electron density PRPLIB:INPELD
$EFIELD electric field/gradient PRPLIB:INPELF
$POINTS property calculation points PRPLIB:INPPGS
$GRID property calculation mesh PRPLIB:INPPGS
$PDC MEP fitting mesh PRPLIB:INPPDC
$STONE distributed multipole analysis PRPPOP:STNRD
$SCRF self consistent reaction field SCRF :ZRFINP
$ECP effective core pot's ECPLIB:ECPPAR
$INTGRL format for 2e- integrals INPUTA:START
$CIINP control of CI process GAMESS:MCCI
$DRT distinct row table GUGDRT:ORDORB
$MCSCF parameters for MCSCF MCSCF :MCSCF
$TRANS integral transformation TRFIN :TRANS
$CISORT integral sorting GUGSRT:GUGSRT
$GUGEM Hamiltonian matrix formation GUGEM :GUGAEM
$GUGDIA Hamiltonian eigenvalues/vectors GUGDGA:GUGADG
$GUGDM 1e- density matrix GUGDM :GUGADM
$LAGRAN CI lagrangian matrix LAGRAN:CILGRN
$GUGDM2 2e- density matrix GUGDM2:GUG2DM
$TRFDM2 2e- density back-transformation TRFDM2:TRF2DM
$TRANST transition moments, spin-orbit TRNSTN:TRNSTX
* this information is more useful to a programmer than to
the casual user.
$CONTRL
==========================================================
$CONTRL group (optional)
This is a free format group specifying global switches.
SCFTYP = RHF Restricted Hartree Fock calculation
(default for EVEN number of electrons)
= UHF Unrestricted Hartree Fock calculation
(default for ODD number of electrons)
= ROHF Restricted open shell Hartree-Fock.
(high spin, see GVB for low spin)
= GVB Generalized valence bond wavefunction
or OCBSE type ROHF. (needs $SCF input)
= MCSCF Multiconfigurational SCF wavefunction
(this requires $DRT input)
= CI Configuration Interaction calculation
(this requires $DRT input)
RUNTYP = ENERGY Single point energy. (default)
= GRADIENT Single point energy plus gradient.
= OPTIMIZE Optimize the molecular geometry using
analytic energy gradients. See $STATPT.
= TRUDGE Non-gradient total energy minimization.
See groups $TRUDGE and $TRURST.
= SADPOINT Locate saddle point (transition state).
See the $STATPT group.
= HESSIAN Compute energy second derivatives, and
perform harmonic vibrational analysis.
See the $FORCE group.
= IRC Follow intrinsic reaction coordinate.
See the $IRC group.
= PROP Properties will be calculated. A $DATA
deck and converged $VEC group should be
input. Optionally, Boys localization
can be done. See $ELPOT, etc.
= TRANSITN Find radiative transition moment.
See the $TRANST group.
= SPINORBT Find spin-orbit coupling constant.
See the $TRANST group.
= FFIELD applies finite electric fields, most
commonly to extract polarizabilities.
See the $FFCALC group.
MPLEVL = n chooses Moller-Plesset perturbation
level. The default is 0 to skip.
This is implemented only for n=2,
only for RHF, UHF, and ROHF wave
functions, and only for ENERGY,
TRUDGE, and FFIELD runs.
$CONTRL
* * * * * * * * * * * * * * * * * * * * * * * * *
Note that RUNTYPs involving the energy gradient
(GRADIENT, HESSIAN, OPTIMIZE, SADPOINT, and IRC)
cannot be used with SCFTYP=CI, or nonzero MPLEVL.
* * * * * * * * * * * * * * * * * * * * * * * * *
EXETYP = RUN Actually do the run. (default)
= CHECK Wavefunction and energy will not be
evaluated. This lets you speedily
check input and memory requirements.
See the overview section for details.
= DEBUG Massive amounts of output are printed,
useful only if you hate trees.
= routine Maximum output is generated by the
routine named. Check the source for
the routines this applies to.
MAXIT = Maximum number of SCF iteration cycles.
Pertains only to RHF, UHF, ROHF, or
GVB runs. See also MAXIT in $MCSCF.
(default = 30)
* * * * * * *
ICHARG = Molecular charge. (default=0, neutral)
MULT = Multiplicity of the electronic state
= 1 singlet (default)
= 2,3,... doublet, triplet, and so on.
ICHARG and MULT are used directly for RHF, UHF, ROHF.
For GVB, these are implicit in the $SCF input, while
for MCSCF or CI, these are implicit in the $DRT input.
However, you must still give them correctly here.
* * * * * * *
ECP = effective core potential control.
= NONE all electron calculation (default).
= READ read the potentials in $ECP group.
= SBK use Stevens, Basch, Krauss, Jasien,
Cundari potentials for all heavy
atoms (Li-Rn are available).
= HW use Hay, Wadt potentials for all the
heavy atoms (Na-Xe are available).
* * * * * * *
$CONTRL
* * * the next three control molecular geometry * * *
COORD = choice for molecular geometry in $DATA.
= UNIQUE only the symmetry unique atoms will be
given, in Cartesian coords (default).
= HINT only the symmetry unique atoms will be
given, in Hilderbrandt style internals.
= CART Cartesian coordinates will be input.
= ZMT GAUSSIAN style internals will be input.
= ZMTMPC MOPAC style internals will be input.
Note that the final three choices require the input
of all atoms in the molecule. GAMESS will orient
the molecule, and determine which atoms are unique.
The reorientation is likely to change the order of
the atoms from what you input.
Note that the final three choices require the use
of $BASIS to define the basis set. The first two
choices may or may not use $BASIS, as you wish.
UNITS = distance units, any angles which are
entered in $DATA must be in degrees.
= ANGS Angstroms (default)
= BOHR Bohr atomic units
NZVAR = Coordinate switch.
= 0 Use Cartesian coordinates (default).
= M If COORD=ZMT or ZMTMPC and a $ZMAT is
not given: the internal coordinates
will be those defining the molecule in
$DATA. In this case, $DATA must not
contain any dummy atoms. M is usually
3N-6 (or 3N-5 for linear).
= M For other COORD choices, or if $ZMAT is
given: the internal coordinates will
be those defined in $ZMAT. This allows
the use of more sophisticated internal
coordinate choices. M is ordinarily
3N-6 (3N-5), unless linear bends are
used in the $ZMAT.
Note that NZVAR refers mainly to the coordinates in
which an OPTIMIZE or SADPOINT run is performed, but
also to the values printed for any of the other run
types. It is possible to use internals to enter
the molecule, but still to use Cartesians during
the optimization!
$CONTRL
LOCAL = controls orbital localization.
= NONE Skip localization (default).
= BOYS Do Foster-Boys localization.
= RUEDNBRG Do Edmiston-Ruedenberg localization.
= POP Do Pipek-Mezey population localization.
See the $LOCAL group. Localization
does not work for SCFTYP's GVB or CI.
* * * interfaces to other programs * * *
MOLPLT = flag that produces an input deck for a molecule
drawing program distributed with GAMESS.
(default is .FALSE.)
PLTORB = flag that produces an input deck for an orbital
plotting program distributed with GAMESS.
(default is .FALSE.)
AIMPAC = flag to create an input deck for Bader's atoms
in molecules properties code. (default=.FALSE.)
For information about this program, contact
Richard F.W. Bader
Dept. of Chemistry
McMaster University
Hamilton, Ontario L8S-4M1 Canada
[email protected]
RPAC = flag to create the input files for Bouman and
Hansen's RPAC electronic excitation and NMR
shieldings program. RPAC works only with
RHF wavefunctions. Contact Prof. Aage Hansen
in Copenhagen ([email protected]) about this
program. (default is .FALSE.)
FRIEND = string to prepare input to other quantum
programs, choose from
= HONDO for HONDO 8.2
= MELDF for MELDF
= GAMESSUK for GAMESS (UK Daresbury version)
= GAUSSIAN for Gaussian 9x
= ALL for all of the above
PLTORB, MOLPLT, and AIMPAC decks are written to file
PUNCH at the end of the job. The two binary disk
files output by RPAC are written at the end of the
job. Thus all of these correspond to the final
geometry encountered during the job.
$CONTRL
In contrast, selecting FRIEND turns the job into a
CHECK run only, no matter how you set EXETYP. Thus the
geometry is that encountered in $DATA. The input is
added to the PUNCH file, and may require some (usually
minimal) massaging.
PLTORB and MOLPLT are written even for EXETYP=CHECK.
AIMPAC requires at least RUNTYP=PROP. RPAC requires at
least RUNTYP=ENERGY, and you must take action to save
the binary files AOINTS and WORK15.
The NBO program of Frank Weinhold's group can be
attached to GAMESS. The input to control the natural
bond order analysis is read by the add in code, so is
not described here. For information on the NBO program,
contact Frank Weinhold [email protected]
Theoretical Chemistry Institute
Department of Chemistry
University of Wisconsin
Madison, WI 53706 (608) 262-0263
* * * computation control switches * * *
For the most part, the default is the only sensible
value, and unless you are sure of what you are doing,
these probably should not be touched.
NPRINT = Print/punch control flag
See also EXETYP for debug info.
(options -7 to 5 are primarily debug)
= -7 Extra printing from Boys localization.
= -6 debug for geometry searches
= -5 minimal output
= -4 print 2e-contribution to gradient.
= -3 print 1e-contribution to gradient.
= -2 normal printing, no punch file
= 1 extra printing for basis,symmetry,ZMAT
= 2 extra printing for MO guess routines
= 3 print out property and 1e- integrals
= 4 print out 2e- integrals
= 5 print out SCF data for each cycle.
(Fock and density matrices, current MOs
= 6 same as 7, but narrow terminal output
This option isn't perfect.
= 7 normal printing and punching (default)
= 8 more printout than 7. The extra output
is (AO) Mulliken and overlap population
analysis, eigenvalues, Lagrangians, ...
= 9 everything in 8 plus Lowdin population
analysis, final density matrix.
$CONTRL
* * * restart options * * *
IREST = restart control options
(for OPTIMIZE run restarts, see $STATPT)
Note that this option is unreliable!
= -1 reuse dictionary file from previous run,
useful with GEOM=DAF and/or GUESS=MOSAVED.
Otherwise, this option is the same as 0.
= 0 normal run (default)
= 1 2e restart (1-e integrals and MOs saved)
= 2 SCF restart (1-,2-e integrls and MOs saved)
= 3 1e gradient restart
= 4 2e gradient restart
GEOM = select where to obtain molecular geometry
= INPUT from $DATA input (default for IREST=0)
= DAF read from DICTNRY file (default otherwise)
As noted in the first chapter, binary file restart is
not a well tested option!
NOSYM = 0 the symmetry specified in $DATA is used
as much as possible in integrals, SCF,
gradients, etc. (this is the default)
= 1 the symmetry specified in the $DATA group
is used to build the molecule, then
symmetry is not used again. Some GVB
or MCSCF runs (those without a totally
symmetric charge density) require you
request no symmetry.
INTTYP = POPLE use fast Pople routines for sp integral
blocks, and HONDO Rys polynomial code for
all other integrals. (default)
= HONDO use HONDO/Rys integrals for all integrals.
This option produces slightly more accurate
integrals but is also slower.
NORMF = 0 normalize the basis functions (default)
= 1 no normalization
NORMP = 0 input contraction coefficients refer to
normalized Gaussian primitives. (default)
= 1 the opposite.
ITOL = primitive cutoff factor (default=20)
= n products of primitives whose preexponential
factor is less than 10**(-n) are skipped.
ICUT = n integrals less than 10.0**(-n) are not
saved on disk. (default = 9)
==========================================================
$SYSTEM
==========================================================
$SYSTEM group (optional)
This group provides global control information for
your computer's operation. This is system related input,
and will not seem particularly chemical to you!
TIMLIM = time limit, in minutes. Set to about 95 percent
of the time limit given to the batch job so that
GAMESS can stop itself gently. (default=600.0)
MEMORY = establishes the maximum memory which your job
can use. Some systems allocate just this amount
dynamically, others impose a static upper limit.
The default causes allocation of a system
dependent, moderate amount. For many systems
this amount is 750,000 words. (default=0)
KDIAG = diagonalization control switch
= 0 use a vectorized diagonalization routine
if one is available on your machine,
else use EVVRSP. (default)
= 1 use EVVRSP diagonalization. This may
be more accurate than KDIAG=0.
= 2 use GIVEIS diagonalization
(not as fast or reliable as EVVRSP)
= 3 use JACOBI diagonalization
(this is the slowest method)
COREFL = a flag to indicate whether or not GAMESS
should produce a "core" file for debugging
when subroutine ABRT is called to kill
a job. This variable pertains only to
UNIX operating systems. (default=.FALSE.)
* * * the next four refer to parallel GAMESS * * *
BALTYP = parallel load balence scheme for integral
sections. Choose LOOP to pick the inner
most loop for parallelization, and NXTVAL
to parallelize near the outer loop. The
best strategy for equal speed processors
is LOOP, whereas NXTVAL will give better
load balance for mixed processors. The
default is NXTVAL, except on a iPSC/860.
XDR = a flag to indicate whether or not messages
should be converted into a generic format
known as external data representation.
If true, messages can exchange between
machines of different vendors, at the cost
of performing the data type conversions.
(default=.FALSE.)
MEMPAR = the same meaning as MEMORY, but for the other
nodes in a parallel computer. Most useful for
analytic hessian runs, where the master needs
much more memory than the other nodes. The
default is to use the same value as MEMORY.
PTIME = a logical flag to print extra timing info
during parallel runs. This is not currently
implemented.
==========================================================
$BASIS
==========================================================
$BASIS group (optional)
This group allows certain standard basis sets to be
easily given. If this group is omitted, the basis set
must be given instead in the $DATA group.
GBASIS = Name of the Gaussian basis set.
= MINI - Huzinaga's 3 gaussian minimal basis set.
Available H-Rn.
= MIDI - Huzinaga's 21 split valence basis set.
Available H-Xe.
= STO - Pople's STO-NG minimal basis set.
Available H-Xe, for NGAUSS=2,3,4,5,6.
= N21 - Pople's N-21G split valence basis set.
Available H-Xe, for NGAUSS=3.
Available H-Ar, for NGAUSS=6.
= N31 - Pople's N-31G split valence basis set.
Available H-Ne,P-Cl for NGAUSS=4.
Available H-He,C-F for NGAUSS=5.
Available H-Ar, for NGAUSS=6.
For Ga-Kr, N31 selects the BC basis.
= N311 - Pople's "triple split" N-311G basis set.
Available H-Ne, for NGAUSS=6.
Selecting N311 implies MC for Na-Ar.
= DZV - "double zeta valence" basis set.
a synonym for DH for H,Li,Be-Ne,Al-Cl.
a synonym for BC for Ga-Kr.
= DH - Dunning/Hay "double zeta" basis set.
(3s)/[2s] for H.
(9s,4p)/[3s,2p] for Li.
(9s,5p)/[3s,2p] for Be-Ne.
(11s,7p)/[6s,4p] for Al-Cl.
= BC - Binning/Curtiss "double zeta" basis set.
(14s,11p,5d/[6s,4p,1d] for Ga-Kr.
= TZV - "triple zeta valence" basis set.
(5s)/[3s] for H.
(10s,3p)/[4s,3p] for Li.
(10s,6p)/[5s,3p] for Be-Ne.
a synonym for MC for Na-Ar.
(14s,9p)/[8s,4p] for K-Ca.
(14s,11p,6d)/[10s,8p,3d] for Sc-Zn.
= MC - McLean/Chandler "triple split" basis.
(12s,9p)/[6s,5p] for Na-Ar.
Selecting MC implies 6-311G for H-Ne.
additional values for GBASIS are on the next page.
* * * the next two are ECP bases only * * *
GBASIS = SBK - Stevens/Basch/Krauss/Jasien/Cundari
valence basis set, for Li-Rn. This choice
implies an unscaled -31G basis for H-He.
= HW - Hay/Wadt valence basis.
This is a -21 split, available Na-Xe,
except for the transition metals.
This implies a 3-21G basis for H-Ne.
* * * semiempirical basis sets * * *
The elements for which these exist can be found
in the 'further information' section of this
manual. If you pick one of these, all other data
in this group is ignored.
GBASIS = MNDO - selects MNDO model hamiltonian
= AM1 - selects AM1 model hamiltonian
= PM3 - selects PM3 model hamiltonian
NGAUSS = the number of Gaussians (N). This parameter
pertains only to GBASIS=STO, N21, N31, or N311.
NDFUNC = number of heavy atom polarization functions to
be used. These are usually d functions, except
for MINI/MIDI. The term "heavy" means Na on up
when GBASIS=STO, HW, or N21, and from Li on up
otherwise. The value may not exceed 3. The
variable POLAR selects the actual exponents to
be used, see also SPLIT2 and SPLIT3. (default=0)
NPFUNC = number of light atom, p type polarization
functions to be used on H-He. This may not
exceed 3, see also POLAR. (default=0)
DIFFSP = flag to add diffuse sp (L) shell to heavy atoms.
Heavy means Li-F, Na-Cl, Ga-Br, In-I, Tl-At.
The default is .FALSE.
DIFFS = flag to add diffuse s shell to hydrogens.
The default is .FALSE.
$BASIS
POLAR = exponent of polarization functions
= POPLE (default for all other cases)
= POPN311 (default for GBASIS=N311, MC)
= DUNNING (default for GBASIS=DH, DZV)
= HUZINAGA (default for GBASIS=MINI, MIDI)
= HONDO7 (default for GBASIS=TZV)
SPLIT2 = an array of splitting factors used when NDFUNC
or NPFUNC is 2. Default=2.0,0.5
SPLIT3 = an array of splitting factors used when NDFUNC
or NPFUNC is 3. Default=4.00,1.00,0.25
==========================================================
The splitting factors are from the Pople school, and are
probably too far apart. See for example the Binning and
Curtiss paper. For example, the SPLIT2 value will usually
cause an INCREASE over the 1d energy at the HF level for
hydrocarbons.
The actual exponents used for polarization functions, as
well as for diffuse sp or s shells, are described in the
'Further References' section of this manual. This section
also describes the sp part of the basis set chosen by
GBASIS fully, with all references cited.
Note that GAMESS always punches a full $DATA group. Thus,
if $BASIS does not quite cover the basis you want, you can
obtain this full $DATA group from EXETYP=CHECK, and then
change polarization exponents, add Rydbergs, etc.
$DATA
==========================================================
$DATA group (required)
This group describes the global molecular data such as
point group symmetry, nuclear coordinates, and possibly
the basis set. It consists of a series of free format
card images.
----------------------------------------------------------
-1- TITLE a single descriptive title card.
----------------------------------------------------------
-2- GROUP, NAXIS
GROUP is the Schoenflies symbol of the symmetry group,
you may choose from
C1, CS, CI, CN, S2N, CNH, CNV, DN, DNH, DND,
T, TH, TD, O, OH.
NAXIS is the order of the highest rotation axis, and
must be given when the name of the group contains an N.
For example, "CNV 2" is C2v.
For linear molecules, choose either CNV or DNH, and enter
NAXIS as 4.
----------------------------------------------------------
In order to use GAMESS effectively, you must be able
to recognize the point group name for your molecule. This
presupposes a knowledge of group theory at about the level
of Cotton's "Group Theory", Chapter 3.
Armed with only the name of the group, GAMESS is able
to exploit the molecular symmetry throughout almost all of
the program, and thus save a great deal of computer time.
GAMESS does not require that you know very much else about
group theory, although a deeper knowledge (character
tables, irreducible representations, term symbols, and so
on) is useful when dealing with the more sophisticated
wavefunctions.
$DATA
Cards -3- and -4- are quite complicated, and are rarely
given. A *SINGLE* blank card may replace both cards -3-
and -4-, to select the 'master frame', which is defined on
the next page. If you choose to enter a blank card, skip
to the bottom of the next page.
Note!
If the point group is C1 (no symmetry), skip over cards
-3- and -4- (which means no blank card).
----------------------------------------------------------
-3- X1, Y1, Z1, X2, Y2, Z2
For C1 group, there is no card -3- or -4-.
For CI group, give one point, the center of inversion.
For CS group, any two points in the symmetry plane.
For axial groups, any two points on the principal axis.
For tetrahedral groups, any two points on a two-fold axis.
For octahedral groups, any two points on a four-fold axis.
----------------------------------------------------------
-4- X3, Y3, Z3, DIRECT
third point, and a directional parameter.
For CS group, one point of the symmetry plane,
noncollinear with points 1 and 2.
For CI group, there is no card -4-.
For other groups, a generator sigma-v plane (if any) is
the (x,z) plane of the local frame (CNV point groups).
A generator sigma-h plane (if any) is the (x,y) plane of
the local frame (CNH and dihedral groups).
A generator C2 axis (if any) is the x-axis of the local
frame (dihedral groups).
The perpendicular to the principal axis passing through
the third point defines a direction called D1. If
DIRECT='PARALLEL', the x-axis of the local frame coincides
with the direction D1. If DIRECT='NORMAL', the x-axis of
the local frame is the common perpendicular to D1 and the
principal axis, passing through the intersection point of
these two lines. Thus D1 coincides in this case with the
negative y axis.
----------------------------------------------------------
$DATA
The 'master frame' is just a standard orientation for
the molecule. By default, the 'master frame' assumes that
1. z is the principal rotation axis (if any),
2. x is a perpendicular two-fold axis (if any),
3. xz is the sigma-v plane (if any), and
4. xy is the sigma-h plane (if any).
Use the lowest number rule that applies to your molecule.
Some examples of these rules:
Ammonia (C3v): the unique H lies in the XZ plane (R1,R3).
Ethane (D3d): the unique H lies in the YZ plane (R1,R2).
Methane (Td): the H lies in the XYZ direction (R2). Since
there is more than one 3-fold, R1 does not apply.
HP=O (Cs): the mirror plane is the XY plane (R4).
In general, it is a poor idea to try to reorient the
molecule. Certain sections of the program, such as the
orbital symmetry assignment, do not know how to deal with
cases where the 'master frame' has been changed.
Linear molecules (C4v or D4h) must lie along the z axis,
so do not try to reorient linear molecules.
You can use EXETYP=CHECK to quickly find what atoms are
generated, and in what order. This is typically necessary
in order to use the general $ZMAT coordinates.
* * * *
Depending on your choice for COORD in $CONTROL,
if COORD=UNIQUE, follow card sequence U
if COORD=HINT, follow card sequence U
if COORD=CART, follow card sequence C
if COORD=ZMT, follow card sequence G
if COORD=ZMTMPC, follow card sequence M
Card sequence U is the only one which allows you to define
a completely general basis here in $DATA.
Recall that UNIT in $CONTRL determines the distance units.
$DATA
----------------------------------------------------------
-5U- Atom input. Only the symmetry unique atoms are
input, GAMESS will generate the symmetry equivalent atoms
according to the point group selected above.
if COORD=UNIQUE NAME, ZNUC, X, Y, Z
***************
NAME = 10 character atomic name, used only for printout.
Thus you can enter H or Hydrogen, or whatever.
ZNUC = nuclear charge. It is the nuclear charge which
actually defines the atom's identity.
X,Y,Z = Cartesian coordinates.
if COORD=HINT
*************
NAME,ZNUC,CONX,R,ALPHA,BETA,SIGN,POINT1,POINT2,POINT3
NAME = 10 character atomic name (used only for print out).
ZNUC = nuclear charge.
CONX = connection type, choose from
'LC' linear conn. 'CCPA' central conn.
'PCC' planar central conn. with polar atom
'NPCC' non-planar central conn. 'TCT' terminal conn.
'PTC' planar terminal conn. with torsion
R = connection distance.
ALPHA= first connection angle
BETA = second connection angle
SIGN = connection sign, '+' or '-'
POINT1, POINT2, POINT3 =
connection points, a serial number of a previously
input atom, or one of 4 standard points: O,I,J,K
(origin and unit points on axes of master frame).
defaults: POINT1='O', POINT2='I', POINT3='J'
ref- R.L. Hilderbrandt, J.Chem.Phys. 51, 1654 (1969).
You cannot understand HINT input without reading this.
Note that if ZNUC is negative, the internally stored
basis for ABS(ZNUC) is placed on this center, but the
calculation uses ZNUC=0 after this. This is useful
for basis set superposition error (BSSE) calculations.
----------------------------------------------------------
* * * If you gave $BASIS, continue entering cards -5U-
until all the unique atoms have been specified.
When you are done, enter a " $END " card.
* * * If you did not, enter cards -6U-, -7U-, -8U-.
$DATA
----------------------------------------------------------
-6U- GBASIS, NGAUSS, (SCALF(i),i=1,4)
GBASIS has exactly the same meaning as in $BASIS. You may
choose from MINI, MIDI, STO, N21, N31, N311, DZV, DH, BC,
TZV, MC, SBK, or HW. In addition, you may choose S, P, D,
F, G, or L to enter an explicit basis set. Here, L means
an s and p shell with a common exponent.
NGAUSS is the number of Gaussians (N) in the Pople style
basis, or user input general basis. It has meaning only
for GBASIS=STO, N21, N31, or N311, and S,P,D,F,G, or L.
Up to four scale factors may be entered. If omitted,
standard values are used. They are not documented as
every GBASIS treats these differently. Read the source
code if you need to know more. They are seldom given.
----------------------------------------------------------
* * * If GBASIS is not S,P,D,F,G, or L, either add more
shells by repeating card -6U-, or go on to -8U-.
* * * If GBASIS=S,P,D,F,G, or L, enter NGAUSS cards -7U-.
----------------------------------------------------------
-7U- IG, ZETA, C1, C2
IG = a counter, IG takes values 1, 2, ..., NGAUSS.
ZETA = Gaussian exponent of the IG'th primitive.
C1 = Contraction coefficient for S,P,D,F,G shells,
and for the s function of L shells.
C2 = Contraction coefficient for the p in L shells.
----------------------------------------------------------
* * * For more shells on this atom, go back to card -6U-.
* * * If there are no more shells, go on to card -8U-.
----------------------------------------------------------
-8U- A blank card ends the basis set for this atom.
----------------------------------------------------------
Continue entering atoms with -5U- through -8U- until all
are given, then terminate the group with a " $END " card.
--- this is the end of card sequence U ---
$DATA
COORD=CART input:
----------------------------------------------------------
-5C- Atom input.
Cartesian coordinates for all atoms must be entered. They
may be arbitrarily rotated or translated, but must possess
the actual point group symmetry. GAMESS will reorient the
molecule into the 'master frame', and determine which
atoms are the unique ones. Thus, the final order of the
atoms may be different from what you enter here.
NAME, ZNUC, X, Y, Z
NAME = 10 character atomic name, used only for printout.
Thus you can enter H or Hydrogen, or whatever.
ZNUC = nuclear charge. It is the nuclear charge which
actually defines the atom's identity.
X,Y,Z = Cartesian coordinates.
----------------------------------------------------------
Continue entering atoms with card -5C- until all are
given, and then terminate the group with a " $END " card.
--- this is the end of card sequence C ---
$DATA
COORD=ZMT input: (GAUSSIAN style internals)
----------------------------------------------------------
-5G- ATOM
Only the name of the first atom is required.
See -8G- for a description of this information.
----------------------------------------------------------
-6G- ATOM i1 BLENGTH
Only a name and a bond distance is required for atom 2.
See -8G- for a description of this information.
----------------------------------------------------------
-7G- ATOM i1 BLENGTH i2 ALPHA
Only a name, distance, and angle are required for atom 3.
See -8G- for a description of this information.
----------------------------------------------------------
-8G- ATOM i1 BLENGTH i2 ALPHA i3 BETA i4
ATOM is the chemical symbol of this atom. It can be
followed by numbers, if desired, for example Si3.
The chemical symbol implies the nuclear charge.
i1 defines the connectivity of the following bond.
BLENGTH is the bond length "this atom-atom i1".
i2 defines the connectivity of the following angle.
ALPHA is the angle "this atom-atom i1-atom i2".
i3 defines the connectivity of the following angle.
BETA is either the dihedral angle "this atom-atom i1-
atom i2-atom i3", or perhaps a second bond
angle "this atom-atom i1-atom i3".
i4 defines the nature of BETA,
If BETA is a dihedral angle, i4=0 (default).
If BETA is a second bond angle, i4=+/-1.
(sign specifies one of two possible directions).
----------------------------------------------------------
o Repeat -8G- for atoms 4, 5, ...
o The use of ghost atoms is possible, by using X or BQ
for the chemical symbol. Ghost atoms preclude the
option of an automatic generation of $ZMAT.
o The connectivity i1, i2, i3 may be given as integers,
1, 2, 3, 4, 5,... or as strings which match one of
the ATOMs. In this case, numbers must be added to the
ATOM strings to ensure uniqueness!
$DATA
o In -6G- to -8G-, symbolic strings may be given in
place of numeric values for BLENGTH, ALPHA, and BETA.
The same string may be repeated, which is handy in
enforcing symmetry. If the string is preceeded by a
minus sign, the numeric value which will be used is
the opposite, of course. Any mixture of numeric data
and symbols may be given. If any strings were given
in -6G- to -8G-, you must provide cards -9G- and
-10G-, otherwise you may terminate the group now with
a " $END " card.
----------------------------------------------------------
-9G- A blank line terminates the Z-matrix section.
----------------------------------------------------------
-10G- STRING VALUE
STRING is a symbolic string used in the Z-matrix.
VALUE is the numeric value to substitute for that string.
----------------------------------------------------------
Continue entering -10G- until all STRINGs are defined.
Note that any blank card encountered while reading -10G-
will be ignored. GAMESS regards all STRINGs as variables
(constraints are sometimes applied in $STATPT). It is not
necessary to place constraints to preserve point group
symmetry, as GAMESS will never lower the symmetry from
that given at -2-. When you have given all STRINGs a
VALUE, terminate the group with a " $END " card.
--- this is the end of card sequence G ---
* * * *
The documentation for sequence G above and sequence M
below presumes you are reasonably familiar with the input
to GAUSSIAN or MOPAC. It is probably too terse to be
understood very well if you are unfamiliar with these. A
good tutorial on both styles of Z-matrix input can be
found in Tim Clark's book "A Handbook of Computational
Chemistry", published by John Wiley & Sons, 1985.
Both Z-matrix input styles must generate a molecule
which possesses the symmetry you requested at -2-. If
not, your job will be terminated automatically.
$DATA
COORD=ZMTMPC input: (MOPAC style internals)
----------------------------------------------------------
-5M- ATOM
Only the name of the first atom is required.
See -8M- for a description of this information.
----------------------------------------------------------
-6M- ATOM BLENGTH
Only a name and a bond distance is required for atom 2.
See -8M- for a description of this information.
----------------------------------------------------------
-7M- ATOM BLENGTH j1 ALPHA j2
Only a bond distance from atom 2, and an angle with repect
to atom 1 is required for atom 3. If you prefer to hook
atom 3 to atom 1, you must give connectivity as in -8M-.
See -8M- for a description of this information.
----------------------------------------------------------
-8M- ATOM BLENGTH j1 ALPHA j2 BETA j3 i1 i2 i3
ATOM, BLENGTH, ALPHA, BETA, i1, i2 and i3 are as described
at -8G-. However, BLENGTH, ALPHA, and BETA must be given
as numerical values only. In addition, BETA is always a
dihedral angle. i1, i2, i3 must be integers only.
The j1, j2 and j3 integers, used in MOPAC to signal
optimization of parameters, must be supplied but are
ignored here. You may give them as 0, for example.
----------------------------------------------------------
Continue entering atoms 3, 4, 5, ... with -8M- cards until
all are given, and then terminate the group by giving a
" $END " card.
--- this is the end of card sequence M ---
==========================================================
This is the end of $DATA!
If you have any doubt about what molecule and basis set
you are defining, or what order the atoms will be
generated in, simply execute an EXETYP=CHECK job to find
out!
$ZMAT
==========================================================
$ZMAT group (required if NZVAR is nonzero in $CONTRL)
This group lets you define the internal coordinates in
which the gradient geometry search is carried out. These
need not be the same as the internal coordinates used in
$DATA. See $STATPT to freeze internals. You must input a
total of M=3N-6 internal coordinates (M=3N-5 for linear
molecules). NZVAR in $CONTRL can be less than M IF AND
ONLY IF you are using linear bends.
It is also possible to input more than M coordinates
if they are used to form exactly M linear combinations
for new internals. These may be symmetry coordinates or
natural internal coordinates. If NZVAR > M, you must
input IJS and SIJ below to form M new coordinates. See
DECOMP in $FORCE for the only circumstance in which you
may enter a larger NZVAR without giving SIJ and IJS.
IZMAT is an array of integers defining each coordinate.
The general form for each internal coordinate is
code number,I,J,K,L,M,N
IZMAT =1 followed by two atom numbers. (I-J bond length)
=2 followed by three numbers. (I-J-K bond angle)
=3 followed by four numbers. (dihedral angle)
Torsion angle between planes I-J-K and J-K-L.
=4 followed by four atom numbers. (atom-plane)
Out-of-plane angle from bond I-J to plane J-K-L.
=5 followed by three numbers. (I-J-K linear bend)
Counts as 2 coordinates for the degenerate bend,
normally J is the center atom. See $LIBE.
=6 followed by five atom numbers. (dihedral angle)
Dihedral angle between planes I-J-K and K-L-M.
=7 followed by six atom numbers. (ghost torsion)
Let A be the midpoint between atoms I and J, and
B be the midpoint between atoms M and N. This
coordinate is the dihedral angle A-K-L-B. The
atoms I,J and/or M,N may be the same atom number.
(If I=J AND M=N, this is a conventional torsion).
Examples: N2H4, or, with one common pair, H2POH.
Example - a nonlinear triatomic, atom 2 in the middle:
$ZMAT IZMAT(1)=1,1,2, 2,1,2,3, 1,2,3 $END
This sets up two bonds and the angle between them.
The blanks between each coordinate definition are
not necessary, but improve readability mightily.
$ZMAT $LIBE
SIJ is a transformation matrix of dimension NZVAR x M,
used to transform the NZVAR internal coordinates in
IZMAT into M new internal coordinates. SIJ is a
sparse matrix, so only the non-zero elements are
given, by using the IJS array described below.
The columns of SIJ will be normalized by GAMESS.
(Default: SIJ = I, unit matrix)
IJS is an array of pairs of indices, giving the row and
column index of the entries in SIJ.
example - if the above triatomic is water, using
IJS = 1,1, 3,1, 1,2, 3,2, 2,3
SIJ = 1.0, 1.0, 1.0,-1.0, 1.0
gives the matrix S= 1.0 1.0 0.0
0.0 0.0 1.0
1.0 -1.0 0.0
which defines the symmetric stretch, asymmetric stretch,
and bend of water.
references for natural internal coordinates:
P.Pulay, G.Fogarasi, F.Pang, J.E.Boggs
J.Am.Chem.Soc. 101, 2550-2560(1979)
G.Fogarasi, X.Zhou, P.W.Taylor, P.Pulay
J.Am.Chem.Soc. 114, 8191-8201(1992)
==========================================================
$LIBE group (required if linear bends are used in $ZMAT)
A degenerate linear bend occurs in two orthogonal planes,
which are specified with the help of a point A. The first
bend occurs in a plane containing the atoms I,J,K and the
user input point A. The second bend is in the plane
perpendicular to this, and containing I,J,K. One such
point must be given for each pair of bends used.
APTS(1)= x1,y1,z1,x2,y2,z2,... for linear bends 1,2,...
Note that each linear bend serves as two coordinates, so
that if you enter 2 linear bends (HCCH, for example), the
correct value of NZVAR is M-2, where M=3N-6 or 3N-5, as
appropriate.
==========================================================
$SCF
==========================================================
$SCF group relevant if SCFTYP = RHF, UHF, or ROHF,
required if SCFTYP = GVB)
This group of parameters provides additional control
over the RHF, UHF, ROHF, or GVB SCF steps. It must be
used for GVB open shell or perfect pairing wavefunctions.
DIRSCF = a flag to activate a direct SCF calculation,
which is implemented for all the Hartree-Fock
type wavefunctions: RHF, ROHF, UHF, and GVB.
This keyword also selects direct MP2 computation.
The default of .FALSE. stores integrals on disk
storage for a conventional SCF calculation.
FDIFF = a flag to compute only the change in the Fock
matrices since the previous iteration, rather
than recomputing all two electron contributions.
This pertains only to direct SCF, and has a
default of .TRUE. This option is implemented
only for the RHF, ROHF, UHF cases.
---- The next flags affect convergence rates.
EXTRAP = controls Pople extrapolation of the Fock matrix.
DAMP = controls Davidson damping of the Fock matrix.
SHIFT = controls level shifting of the Fock matrix.
RSTRCT = controls restriction of orbital interchanges.
DIIS = controls Pulay's DIIS interpolation.
DEM = controls direct energy minimization, which is
implemented only for RHF. (default=.FALSE.)
defaults for EXTRAP DAMP SHIFT RSTRCT DIIS
ab initio: T F F F T
semiempirical: T F F F F
The above parameters are implemented for all SCF
wavefunction types, except that DIIS will work for GVB
only for the case NPAIR=1 and NSETO=0.
Once DIIS is initiated, any other accelerator in
effect is put in abeyance, but will be turned back on
again should the DIIS procedure stop.
* * * * * * * * * * * * * * * * * * * *
For a description of the convergence
accelerators, and convergence criteria,
see the 'Further Information' section.
* * * * * * * * * * * * * * * * * * * *
$SCF
---- These parameters fine tune the various convergers.
NCONV = n SCF density convergence criteria.
Convergence is reached when the density change
between two consecutive SCF cycles is less than
10.0**(-n) in absolute value. One more cycle
is executed after reaching convergence. Less
accuracy in NCONV gives questionable gradients.
(default is n=5)
ETHRSH = energy error threshold for initiating DIIS. The
DIIS error is the largest element of e=FDS-SDF.
Increasing ETHRSH forces DIIS on sooner.
(default = 0.5 Hartree)
MAXDII = Maximum size of the DIIS linear equations, so
that at most MAXDII-1 Fock matrices are used
in the interpolation. (default=10)
DEMCUT = Direct energy minimization will not be done
once the density matrix change falls below
this threshold. (Default=0.5)
DMPCUT = Damping factor lower bound cutoff. The damping
damping factor will not be allowed to drop
below this value. This only has effect if
DAMP=.T. (default=0.0)
note: The damping factor need not be zero to achieve
valid convergence (see Hsu, Davidson, and
Pitzer, J.Chem.Phys., 65, 609 (1976),
especially the section on convergence control),
but it should not be astronomical either.
---- Miscellaneous options.
UHFNOS = flag controlling generation of the natural
orbitals of a UHF function. (default=.FALSE.)
MVOQ = 0 Skip MVO generation (default)
= n Form modified virtual orbitals, using a cation
with n electrons removed. Implemented for
RHF, ROHF, and GVB. If necessary to reach a
closed shell cation, the program might remove
n+1 electrons. Typically, n will be about 6.
NPUNCH = SCF punch option
= 0 do not punch out the final orbitals
= 1 punch out the occupied orbitals
= 2 punch out occupied and virtual orbitals
The default is NPUNCH = 2.
$SCF
The next parameters define the GVB wavefunction. Note
that ALPHA and BETA also have meaning for ROHF. See also
MULT in the $CONTRL group. The GVB wavefunction assumes
orbitals are in the order core, open, pairs.
NCO = The number of closed shell orbitals. The
default almost certainly should be changed!
(default=0).
NSETO = The number of sets of open shells in the
function. Maximum of 10. (default=0)
NO = An array giving the degeneracy of each open
shell set. Give NSETO values.
(default=0,0,0,...).
NPAIR = The number of geminal pairs in the -GVB-
function. Maximum of 12. The default
corresponds to open shell SCF (default=0).
CICOEF = An array of ordered pairs of CI coefficients
for the -GVB- pairs. For example, a two pair
case for water, say, might be
CICOEF(1)=0.95,-0.05,0.95,-0.05. If not
normalized, as in the default, they will be.
This parameter is useful in restarting a GVB
run, with the current CI coefficients.
(default = 0.90,-0.20,0.90,-0.20,...)
COUPLE = A switch controlling the input of F, ALPHA,
and BETA. The default is to use internally
stored values for these variables. Note
ALPHA and BETA can be given for -ROHF-, as
well as -GVB-. (Default=.FALSE.)
F = An vector of fractional occupations.
ALPHA = An array of A coupling coefficients given in
lower triangular order.
BETA = An array of B coupling coefficients given in
lower triangular order.
Note: The default for F, ALPHA, and BETA depends on
the state chosen. Defaults for the most commonly occuring
cases are internally stored.
* * * * * * * * * * * * * * * * * * *
For more discussion of GVB/ROHF input
see the 'further information' section
* * * * * * * * * * * * * * * * * * *
$SCF
VTSCAL = A flag to request that the virial theorem be
satisfied. An analysis of the total energy
as an exact sum of orbital kinetic energies
is printed. The default is .FALSE.
This option is implemented for RHF, UHF, and ROHF,
for RUNTYP=ENERGY, OPTIMIZE, or SADPOINT.
SCALF = initial exponent scale factor when VTSCAL is
in use, useful when restarting. The default
is 1.0.
MAXVT = maximum number of iterations (at a single
geometry) to satisfy the energy virial theorem.
The default is 20.
VTCONV = convergence criterion for the VT, which is
satisfied when 2<T> + <V> + R x dE/dR is less
than VTCONV. The default is 1.0D-6 Hartree.
For more information on this option, which is most
economically employed during a geometry search, see
M.Lehd and F.Jensen, J.Comput.Chem. 12, 1089-1096(1991).
==========================================================
$MP2
==========================================================
$MP2 group (not required, relevant if MPLEVL=2)
Controls 2nd order Moller-Plesset perturbation runs,
if requested by MPLEVL in $CONTRL. See also the DIRSCF
keyword in $SCF to select direct MP2. MP2 is implemented
for RHF, high spin ROHF, or UHF wavefunctions. Note that
the gradient and the properties of the first order wave-
function cannot be computed, so properties are for the
unperturbed wavefunction (the SCF). The $MP2 group is
usually not given.
NCORE = n Omits the first n occupied orbitals from the
calculation. The default for n is the number
of chemical core orbitals.
CUTOFF= transformed integral retention threshold, the
default is 1.0d-9.
METHOD= n selects transformation method, 2 being the
segmented transformation, and 3 being a more
conventional two phase bin sort implementation.
3 requires more disk, but less memory. The
default is to attempt method 2 first, and
method 3 second.
==========================================================
$GUESS
==========================================================
$GUESS group (optional, relevant for all SCFTYP's)
This group controls the selection of initial molecular
orbitals.
GUESS = Selects type of initial orbital guess.
= HUCKEL Carry out an extended Huckel calculation
using a Huzinaga MINI basis set, and
project this onto the current basis.
This is implemented for atoms up to Rn,
and will work for any all electron or
ECP basis set. (default for most runs)
= HCORE Diagonalize the one electron Hamiltonian
to obtain the initial guess orbitals.
This method is applicable to any basis
set, but does not work as well as the
HUCKEL guess.
= MOREAD Read in formatted vectors punched by an
earlier run. This requires a $VEC group,
and you MUST pay attention to NORB below.
= MOSAVED (default for restarts) The initial
orbitals are read from the DICTNRY file
of the earlier run.
= SKIP Bypass initial orbital selection. The
initial orbitals and density matrix are
assumed to be in the DICTNRY file.
All GUESS types except 'SKIP' permit reordering of the
orbitals, carry out an orthonormalization of the orbitals,
and generate the correct initial density matrix. The
initial density matrix cannot be generated for -CI- and
-MCSCF-, so property restarts for these wavefunctions will
require 'SKIP' which is an otherwise seldom used option.
Note that correct computation of a -GVB- density matrix
requires CICOEF in $SCF. Another possible use for 'SKIP'
is to speed up a EXETYP=CHECK job, or a RUNTYP=HESSIAN job
where the hessian is supplied.
PRTMO = a flag to control printing of the initial guess.
(default=.FALSE.)
$GUESS $VEC
NORB = The number of orbitals to be read in the $VEC
group. This applies only to GUESS=MOREAD.
For -RHF-, -UHF-, -ROHF-, and -GVB-, NORB defaults to the
number of occupied orbitals. NORB must be given for -CI-
and -MCSCF-. For -UHF-, if NORB is not given, only the
occupied alpha and beta orbitals should be given, back to
back. Otherwise, both alpha and beta orbitals must
consist of NORB vectors.
NORB may be larger than the number of occupied MOs, if you
wish to read in the virtual orbitals. If NORB is less
than the number of atomic orbitals, the remaining orbitals
are generated as the orthogonal complement to those read.
NORDER = Orbital reordering switch.
= 0 No reordering (default)
= 1 Reorder according to IORDER and JORDER.
IORDER = Reordering instructions.
Input to this array gives the new molecular
orbital order. For example, IORDER(3)=4,3 will
interchange orbitals 3 and 4, while leaving the
other MOs in the original order. This parameter
applies to all orbitals (alpha and beta) except
for -UHF-, where it only affects the alpha MOs.
(default is IORDER(i)=i )
JORDER = Reordering instructions.
Same as IORDER, but for the beta MOs of -UHF-.
TOLZ = level below which MO coefficients will be set
to zero. (default=1.0E-7)
TOLE = level at which MO coefficients will be equated.
This is a relative level, coefficients are set
equal if one agrees in magnitude to TOLE times
the other. (default=5.0E-5)
MIX = rotate the alpha and beta HOMO and LUMO orbitals
so as to generate inequivalent alpha and beta
orbital spaces. This pertains to UHF singlets
only. (default=.FALSE.)
==========================================================
$VEC group (optional, relevant for all SCFTYP's)
(required if GUESS=MOREAD)
This group consists of formatted vectors, as written
onto file PUNCH in a previous run. It is considered good
form to retain the titling comment cards punched before
the $VEC card, as labeling of what the $VEC is!
==========================================================
$STATPT
==========================================================
$STATPT group (optional, for RUNTYP=OPTIMIZE or SADPOINT)
This group controls the search for stationary points.
Note that NZVAR in $CONTRL determines if the geometry
search is conducted in Cartesian or internal coordinates.
METHOD = optimization selection switch. You can choose
STANDARD or SCHLEGEL (the default is STANDARD).
OPTTOL = gradient convergence tolerance, in Hartree/Bohr.
Convergence of a geometry search requires the
largest component of the gradient to be less
than OPTTOL, and the root mean square gradient
less than 1/3 of OPTTOL. (default=0.0001)
NSTEP = maximum number of steps to take. Restart data
is punched if NSTEP is exceeded. (default=20)
DXMAX = initial trust radius of the step, in Bohr.
Steps will be scaled down to this value, if
necessary. (default=0.2, except STANDARD method
geometry searches, when it is 0.3)
the next three apply only to METHOD=STANDARD
TRUPD = a flag to allow the trust radius to change as
the geometry search proceeds. (default=.TRUE.)
TRMAX = maximum permissible value of the trust radius.
(default=0.5)
TRMIN = minimum permissible value of the trust radius.
(default=0.01)
The next two control the hessian matrix quality
HESS = selects the initial hessian matrix.
= GUESS chooses a positive definite diagonal
hessian. (default for RUNTYP=OPTIMIZE)
= READ causes the hessian to be read from a $HESS
group. (default for RUNTYP=SADPOINT)
= CALC causes the hessian to be computed, see
the $FORCE group.
IHREP = the number of steps before the hessian is
recomputed. If given as 0, the hessian will
be computed only at the initial geometry if
you choose HESS=CALC, and never again. If
nonzero, the hessian is recalculated every
IHREP steps, with the update formula used on
other steps. (default=0)
$STATPT
IFREEZ = array of internal coordinates to freeze.
For example, IFREEZ(1)=1,3 would freeze the two
bond lengths in the $ZMAT example, while
optimizing the angle. You cannot freeze
coordinates using Cartesian coordinates.
IFOLOW = Mode selection switch, for RUNTYP=SADPOINT.
For METHOD=STANDARD, the mode along which the
energy is maximized, other modes are minimized.
Usually refered to as "eigenvector following".
For METHOD=SCHLEGEL, the mode whose eigenvalue
is (or will be made) negative. All other
curvatures will be made positive.
(default is 1)
Let 0 mean the initial geometry, L mean the last
geometry, and all mean every geometry.
Let INTR mean the internuclear distance matrix.
Let HESS mean the approximation to the hessian.
Note that a directly calculated hessian matrix
will always be punched, NPUN refers only to the
updated hessians used by the quasi-Newton step.
NPRT = 1 Print INTR at all, orbitals at all
0 Print INTR at all, orbitals at 0+L (default)
-1 Print INTR at all, orbitals never
-2 Print INTR at 0+L, orbitals never
NPUN = 3 Punch all orbitals and HESS at all
2 Punch all orbitals at all
1 Punch occ orbitals after 0, and HESS at all
0 Punch occ orbitals after 0, but all
orbitals at geometry 0 (default)
-1 Punch occ orbitals at 0+L only
-2 Never punch orbitals
MOVIE = a flag to create a series of structural data
which can be show as a movie by the MacIntosh
program Chem3D. The data is written to the
file IRCDATA. (default=.FALSE.)
HSSEND = a flag to control automatic hessian evaluation
at the end of a successful geometry search.
(default=.FALSE.)
$STATPT
---- the following parameters are quite specialized ----
PURIFY = a flag to help eliminate the rotational and
translational degrees of freedom from the
initial hessian (and possibly initial gradient).
This is much like the variable of the same name
in $FORCE, and will be relevant only if internal
coordinates are in use. (default=.FALSE.)
ITBMAT = number of micro-iterations used to compute the
step in Cartesians which corresponds to the
desired step in internals. The default is 5.
UPHESS = SKIP do not update Hessian (not recommended)
BFGS default for OPTIMIZE using STANDARD
POWELL default for SADPOINT using STANDARD
SCHLEGEL only choice for METHOD=SCHLEGEL
RESTAR = Enables restart of an optimization run. This
can only be used with IREST .ne. 0 in $CONTRL.
Use of this variable is discouraged.
---- NNEG, RMIN, RMAX, RLIM apply only to SCHLEGEL ----
NNEG = The number of negative eigenvalues the force
constant matrix should have. If necessary the
smallest eigenvalues will be reversed. The
default is 0 for RUNTYP=OPTIMIZE, and 1 for
RUNTYP=SADPOINT.
RMIN = Minimum distance threshold. Points whose root
mean square distance from the current point is
less than RMIN are discarded. (default=0.0015)
RMAX = Maximum distance threshold. Points whose root
mean square distance from the current point is
greater than RMAX are discarded. (default=0.1)
RLIM = Linear dependence threshold. Vectors from the
current point to the previous points must not
be colinear. (default=0.07)
==========================================================
* * * * * * * * * * * * * * * * * * * * *
See the 'further information' section for
some help with OPTIMIZE and SADPOINT runs
* * * * * * * * * * * * * * * * * * * * *
$TRUDGE
==========================================================
$TRUDGE group (optional, required for RUNTYP=TRUDGE)
This group defines the parameters for a non-gradient
optimization of exponents or the geometry. The TRUDGE
package is a modified version of the same code from Michel
Dupuis' HONDO 7.0 system, origially written by H.F.King.
Presently the program allows for the optimization of 10
parameters.
Exponent optimization works only for uncontracted
primitives, without enforcing any constraints. Two
non-symmetry equivalent H atoms would have their p
function exponents optimized separately, and so would two
symmetry equivalent atoms!
Geometry optimization works only in HINT internal
coordinates (see $CONTRL and $DATA groups). The total
energy of all types of SCF wavefunctions can be optimized,
although this would be extremely stupid as gradient
methods are far more efficient. The main utility is for
MP2 or CI geometry optimizations, which may not be done in
any other way with GAMESS.
OPTMIZ = a flag to select optimization of either geometry
or exponents of primitive gaussian functions.
= GEOMETRY for geometry optimization (default).
= BASIS for basis set optimization.
CIDRT = CI selection flag;
= NONE means do not perform a CI. If OPTMIZ is
GEOMETRY, GAMESS will optimize the SCFTYP
energy, or the MP2 energy if MPLEVL is set.
= "STRING" means do perform a CI. The $STRING
group will be read, instead of $DRT. This
permits optimization of a CI function based
MCSCF orbitals, which would be defined by
the normal $DRT group. STRING may be any
name (e.g. CIDRT), but should not contain
a $ sign. If SCFTYP is RHF, ROHF, or GVB,
you may use the normal name (DRT).
Note that you may optimize the geometry for an excited
CI state, just specify
$GUGDIA NSTATE=5 $END
$GUGDM IROOT=3 $END
to find equilibrium geometry of the third state
in the symmetry implicit in your $STRING group.
$TRUDGE
NPAR = number of parameters to be optimized.
IEX = defines the parameters to be optimized.
If OPTMIZ=BASIS, IEX declares the serial number
of the Gaussian primitives for which the exponents
will be optimized.
If OPTMIZ=GEOMETRY, IEX define the pointers to
the HINT internal coordinates which will be optimized.
(Note that not all internal coordinates have to be
optimized.) The pointers to the internal coordinates
are defined as: (the number of atom on the input
list)*10 + (the number of internal coordinate for that
atom). For each atom, the HINT internal coordinates
are numbered as 1, 2, and 3 for BOND, ALPHA, and BETA,
respectively.
P = Defines the initial values of the parameters to be
optimized. You can use this to reset values given
in $DATA. If omitted, the $DATA values are used.
If given here, geometric data must be in Angstroms
and degrees.
A complete example is
$CONTRL SCFTYP=RHF RUNTYP=TRUDGE COORD=HINT $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$DATA
WATER CI-SD GEOMETRY OPTIMIZATION
CNV 2
O 8. LC 0.00 0.0 0.00 - O K
H 1. PCC 0.94 53. 0.00 + O K I
$END
$TRUDGE OPTMIZ=GEOMETRY CIDRT=DRT NPAR=2
IEX(1)=21,22 P(1)=0.96 $END
$DRT GROUP=C2V IEXCIT=2 NFZC=1 NDOC=4 NVAL=14 $END
which is a CISD/6-31G* geometry optimization of water,
using RHF orbitals in the CI. The starting bond length is
reset to 0.96, while the initial angle will be 106 (twice
53).
==========================================================
$TRURST
==========================================================
$TRURST group (optional, relevant for RUNTYP=TRUDGE)
This group specifies restart parameters for TRUDGE
runs and accuracy thresholds.
KSTART indicates the conjugate gradient direction in which
the optimization will proceed. ( default = -1 )
-1 .... indicates that this is a non-restart run.
0 .... corresponds to a restart run.
FNOISE accuracy of function values.
Variation smaller than FNOISE are not considered to be
significant (Def. 0.0005)
TOLF accuracy required of the function (Def. 0.001)
TOLR accuracy required of conjugate directions (Def. 0.05)
For geometry optimization, the values which give
better results (closer to the ones obtained with gradient
methods) are: TOLF=0.0001, TOLR=0.001, FNOISE=0.00001
==========================================================
$FORCE
==========================================================
$FORCE group
(optional, relevant for RUNTYP=HESSIAN,OPTIMIZE,SADPOINT)
This group controls the computation of the hessian
matrix (the energy second derivative tensor, also known
as the force constant matrix), and an optional harmonic
vibrational analysis. This can be a very time consuming
calculation. However, given the force constant matrix,
the vibrational analysis for an isotopically substituted
molecule is very cheap. Related input is HESS= in
$STATPT, and the $MASS, $HESS, $GRAD, $DIPDR, $VIB groups.
METHOD = chooses the computational method.
= ANALYTIC is implemented only for SCFTYPs RHF,
ROHF, and GVB (when NPAIR is 0 or 1),
if the calculation does not use ECPs.
This is the default for these cases.
= NUMERIC is the default for all other cases.
IR intensities are available only
for NUMERIC runs at present.
RDHESS = a flag to read the hessian from a $HESS group,
rather than computing it. This variable pertains
only to RUNTYP=HESSIAN. See also HESS= in the
$STATPT group. (default is .FALSE.)
PURIFY = controls cleanup
Given a $ZMAT, the hessian and dipole derivative
tensor can be "purified" by transforming from
Cartesians to internals and back to Cartesians.
This effectively zeros the frequencies of the
translation and rotation "modes", along with
their IR intensities. The purified quantities
are punched out. Purification does change the
Hessian slightly, frequencies at a stationary
point can change by a wave number or so. The
change is bigger at non-stationary points.
(default=.FALSE. if $ZMAT is given)
PRTIFC = prints the internal coordinate force constants.
You MUST have defined a $ZMAT group to use this.
(Default=.FALSE.)
$FORCE
--- the next four apply only to METHOD=NUMERIC ----
NVIB = Number of displacements in each Cartesian
direction for force field computation.
= 1 Move one VIBSIZ unit in each positive
Cartesian direction. This requires 3N+1
evaluations of the wavefunction, energy, and
gradient, where N is the number of SYMMETRY
UNIQUE atoms given in $DATA. (default)
= 2 Move one VIBSIZ unit in the positive direction
and one VIBSIZ unit in the negative direction.
This requires 6N+1 evaluations of the
wavefunction and gradient, and gives a small
improvement in accuracy. In particular, the
frequencies will change from NVIB=1 results by
no more than 10-100 wavenumbers, and usually
much less. However, the normal modes will be
more nearly symmetry adapted, and the residual
rotational and translational "frequencies"
will be much closer to zero.
VIBSIZ = Displacement size (in Bohrs). Default=0.01
Let 0 mean the Vib0 geometry, and
D mean all the displaced geometries
NPRT = 1 Print orbitals at 0 and D
= 0 Print orbitals at 0 only (default)
NPUN = 2 Punch all orbitals at 0 and D
= 1 Punch all orbitals at 0 and occupied orbs at D
= 0 Punch all orbitals at 0 only (default)
----- the rest control normal coordinate analysis ----
VIBANL = flag to activate vibrational analysis.
(the default is .TRUE. for RUNTYP=HESSIAN, and
otherwise is .FALSE.)
SCLFAC = scale factor for vibrational frequencies, used
in calculating the zero point vibrational energy.
Some workers correct for the usual overestimate
in SCF frequencies by a factor 0.89. The output
always prints unscaled frequencies, this value
is used only in the thermochemical analysis.
(Default is 1.0)
$FORCE
TEMP = an array of up to ten temperatures at which the
thermochemistry should be printed out. The
default is a single temperature, 298.15 K.
FREQ = an array of vibrational frequencies. If the
frequencies are given here, the hessian matrix
is not computed or read. You enter any imaginary
frequencies as negative numbers, omit the
zero frequencies corresponding to translation
and rotation, and enter all true vibrational
frequencies. Thermodynamic properties will be
printed, nothing else is done by the run.
PRTSCN = flag to print contribution of each vibrational
mode to the entropy. (Default is .FALSE.)
DECOMP = activates internal coordinate analysis.
Vibrational frequencies will be decomposed into
"intrinsic frequencies", by the method of
J.A.Boatz and M.S.Gordon, J.Phys.Chem., 93,
1819-1826(1989). If set .TRUE., the $ZMAT group
may define more than 3N-6 (3N-5) coordinates.
(default=.FALSE.)
PROJCT = controls the projection of the hessian matrix.
The projection technique is described by
W.H.Miller, N.C.Handy, J.E.Adams in J. Chem.
Phys. 1980, 72, 99-112. At stationary points,
the projection simply eliminates rotational and
translational contaminants. At points with
non-zero gradients, the projection also ensures
that one of the vibrational modes will point
along the gradient, so that there are a total of
7 zero frequencies. The other 3N-7 modes are
constrained to be orthogonal to the gradient.
Because the projection has such a large effect on
the hessian, the hessian punched is the one
BEFORE projection. For the same reason, the
default is .FALSE. to skip the projection, which
is mainly of interest in dynamical calculations.
==========================================================
$HESS $GRAD $DIPDR
==========================================================
$HESS group (relevant for RUNTYP=HESSIAN if RDHESS=.TRUE.)
(relevant for RUNTYP=IRC if FREQ,CMODE not given)
(relevant for RUNTYP=OPTIMIZE,SADPOINT if HESS=READ)
Formatted force constant matrix (FCM), i.e. hessian
matrix. This data is punched out by a RUNTYP=HESSIAN job,
in the correct format for subsequent runs. The first card
in the group must be a title card.
A $HESS group is always punched in Cartesians. It
will be transformed into internal coordinate space if a
geometry search uses internals. It will be mass weighted
(according to $MASS) for IRC and frequency runs.
The initial FCM is updated during the course of a
geometry optimization or saddle point search, and will be
punched if a run exhausts its time limit. This allows
restarts where the job leaves off. You may want to read
this FCM back into the program for your restart, or you
may prefer to regenerate a new initial hessian. In any
case, this updated hessian is absolutely not suitable for
frequency prediction!
==========================================================
$GRAD group (relevant for RUNTYP=OPTIMIZE or SADPOINT)
(relevant for RUNTYP=HESSIAN when RDHESS=.TRUE.)
Formatted gradient vector at the $DATA geometry. This
data is read in the same format it was punched out.
For RUNTYP=HESSIAN, this information is used to
determine if you are at a stationary point, and possibly
for projection. If omitted, the program pretends the
gradient is zero, and otherwise proceeds normally.
For geometry searches, this information (if known) can
be read into the program so that the first step can be
taken instantly.
==========================================================
$DIPDR group (relevant for RUNTYP=HESSIAN if RDHESS=.T.)
Formatted dipole derivative tensor, punched in a previous
RUNTYP=HESSIAN job. If this group is omitted, then a
vibrational analysis will be unable to predict the IR
intensities, but the run can otherwise proceed.
==========================================================
$VIB $MASS
==========================================================
$VIB group (relevant for RUNTYP=HESSIAN, METHOD=NUMERIC)
Formatted card image -restart- data. This data is
read in the format it was punched by a previous HESSIAN
job to the file IRCDATA. Just add a " $END" card, and if
the final gradient was punched as zero, delete the last
set of data. Normally, IREST in $CONTRL will NOT be used
in conjunction with a HESSIAN restart. The mere presence
of this deck triggers the restart from cards. This deck
can also be used to turn a single point differencing run
into double differencing, as well as recovering from time
limits, or other bombouts.
==========================================================
$MASS group (relevant for RUNTYP=HESSIAN or IRC)
This group permits isotopic substitution during the
computation of mass weighted Cartesian coordinates. Of
course, the masses affect the frequencies and normal modes
of vibration.
AMASS = An array giving the atomic masses, in amu. The
default is to use the mass of the most abundant
isotope. Masses through Xenon are stored.
example - $MASS AMASS(3)=2.0140 $END
will make the third atom in the molecule a deuterium.
==========================================================
$IRC
==========================================================
$IRC group (relevant for RUNTYP=IRC)
This group governs the location of the intrinsic
reaction coordinate, a steepest descent path in mass
weighted corrdinates, that connects the saddle point to
reactants and products.
----- there are five integration methods chosen by PACE.
PACE = GS2 selects the Gonzalez-Schlegel second order
method. This is the default method.
Related input is:
GCUT cutoff for the norm of the mass-weighted gradient
tangent (the default is chosen in the range from
0.00005 to 0.00020, depending on the value for
STRIDE chosen below.
RCUT cutoff for Cartesian RMS displacement vector.
(the default is chosen in the range 0.0005 to
0.0020 Bohr, depending on the value for STRIDE)
ACUT maximum angle from end points for linear
interpolation (default=5 degrees)
MXOPT maximum number of contrained optimization steps
for each IRC point (default=20)
IHUPD is the hessian update formula. 1 means Powell,
2 means BFGS (default=2)
GA is a gradient from the previous IRC point, and is
used when restarting.
OPTTOL is a gradient cutoff used to determine if the IRC
is approaching a minimum. It has the same meaning
as the variable in $STATPT. (default=0.0001)
PACE = LINEAR selects linear gradient following (Euler's
method). Related input is:
STABLZ switches on Ishida/Morokuma/Komornicki reaction
path stabilization. The default is .TRUE.
DELTA initial step size along the unit bisector, if
STABLZ is on. Default=0.025 Bohr.
ELBOW is the collinearity threshold above which the
stabilization is skipped. If the mass weighted
gradients at QB and QC are almost collinear, the
reaction path is deemed to be curving very little,
and stabilization isn't needed. The default is
175.0 degrees. To always perform stabilization,
input 180.0.
READQB,EB,GBNORM,GB are energy and gradient data
already known at the current IRC point. If it
happens that a run with STABLZ on decides to skip
stabilization because of ELBOW, this data will be
punched to speed the restart.
$IRC
PACE = QUAD selects quadratic gradient following.
Related input is:
SAB distance to previous point on the IRC.
GA gradient vector at that historical point.
PACE = AMPC4 selects the fourth order Adams-Moulton
variable step predictor-corrector.
Related input is:
GA0,GA1,GA2 which are gradients at previous points.
PACE = RK4 selects the 4th order Runge-Kutta variable
step method. There is no related input.
----- The next two are used by all PACE choices -----
STRIDE = Determines how far apart points on the reaction
path will be. STRIDE is used to calculate the
step taken, according to the PACE you choose.
The default is good for the GS2 method, which is
very robust. Other methods should request much
smaller step sizes, such as 0.10 or even 0.05.
(default = 0.30 sqrt(amu)-Bohr)
NPOINT = The number of IRC points to be located in this
run. The default is to find only the next point.
(default = 1)
----- The next two tally the reaction path results. The
defaults are appropriate for starting from a saddle
point, restart values are automatically punched out.
NEXTPT = The number of the next point to be computed.
STOTAL = Total distance along the reaction path to next
IRC point, in mass weighted Cartesian space.
$IRC
----- The following controls jumping off the saddle point.
If you give a $HESS group, FREQ and CMODE will be
generated automatically.
SADDLE = A logical variable telling if the coordinates
given in the $DATA deck are at a saddle point
(.TRUE.) or some other point lying on the IRC
(.FALSE.). If SADDLE is true, either a $HESS
group or else FREQ and CMODE must be given.
(default = .FALSE.) Related input is:
TSENGY = A logical variable controlling whether the energy
and wavefunction are evaluated at the transition
state coordinates given in $DATA. Since you
already know the energy from the transition state
search and force field runs, the default is .F.
FORWRD = A logical variable controlling the direction to
proceed away from a saddle point. The forward
direction is defined as the direction in which
the largest magnitude component of the imaginary
normal mode is positive. (default =.TRUE.)
EVIB = Desired decrease in energy when following the
imaginary normal mode away from a saddle point.
(default=0.0005 Hartree)
FREQ = The magnitude of the imaginary frequency, given
in cm**-1.
CMODE = An array of the components of the normal mode
whose frequency is imaginary, in Cartesian
coordinates. Be careful with the signs!
You must give FREQ and CMODE if you don't give a $HESS
group, when SADDLE=.TRUE. The option of giving these
two variables instead of a $HESS does not apply to the
GS2 method, which must have a hessian input, even for
restarts. Note also that EVIB is ignored by GS2 runs.
==========================================================
* * * * * * * * * * * * * * * * * *
For hints about IRC tracking, see
the 'further information' section.
* * * * * * * * * * * * * * * * * *
$FFCALC
===========================================================
$FFCALC group (relevant for RUNTYP=FFIELD)
This group permits the study of the influence of an
applied electric field on the wavefunction. The most
common finite field calculation applies a sequence of
fields to extract the linear polarizability and first and
second order hyperpolarizability. The method is general,
and so works for all ab initio wavefunctions in GAMESS.
EFIELD = applied electric field strength
(default=0.001 a.u.)
IAXIS and JAXIS specify the orientation of the applied
field. 1,2,3 mean x,y,z respectively.
The default is IAXIS=3 and JAXIS=0.
If IAXIS=i and JAXIS=0, the program computes alpha(ii),
beta(iii), and gamma(iiii) from the energy changes, and
a few more components from the dipole changes. Five
wavefunction evaluations are performed.
If IAXIS=i and JAXIS=j, the program computes the cross
terms beta(ijj), beta(iij), and gamma(iijj) from the
energy changes, and a few more components from the
dipole changes. This requires nine evaluations of the
wavefunction.
AOFF = a flag to permit evaluation of alpha(ij)
when the dipole moment is not available.
This is necessary only for MP2, and means
the off-axial calculation will do 13, not
9 energy evaluations. Default=.FALSE.
SYM = a flag to specify when the fields to be
applied along the IAXIS and/or JAXIS (or
according to EONE below) do not break the
molecular symmetry. Since most fields do
break symmetry, the default is .FALSE.
ONEFLD = a flag to specify a single applied field
calculation will be performed. Only the
energy and dipole moment under this field
are computed. If this option is selected,
only SYM and EONE input is heeded. The
default is .FALSE.
EONE = an array of the three x,y,z components of
the single applied field.
There are notes on RUNTYP=FFIELD on the next page.
$FFCALC
Finite field calculations require large basis sets,
and extraordinary accuracy in the wavefunction. To
converge the SCF to many digits is sometimes problematic,
but we suggest you use the input to increase integral
accuracy and wavefunction convergence, for example
$CONTRL ICUT=20 ITOL=30 INTTYP=HONDO $END
$SCF NCONV=10 FDIFF=.FALSE. $END
In many cases, the applied fields will destroy the
molecular symmetry. This means the integrals are
calculated once with point group symmetry to do the
initial field free wavefunction evaluation, and then again
with point group symmetry turned off. If the fields
applied do not destroy symmetry, you can avoid this second
calculation of the integrals by SYM=.TRUE. This option
also permits use of symmetry during the applied field
wavefunction evaluations.
Examples of fields that do not break symmetry are a
Z-axis field for an axial point group which is not
centrosymmetric (i.e. C2v). However, a second field in
the X or Y direction does break the C2v symmetry.
Application of a Z-axis field for benzene breaks D6h
symmetry. However, you could enter the group as C6v in
$DATA while using D6h coordinates, and regain the prospect
of using SYM=.TRUE. If you wanted to go on to apply a
second field for benzene in the X direction, you might
want to enter Cs in $DATA, which will necessitate the
input of two more carbon and hydrogen atom, but recovers
use of SYM=.TRUE.
Reference: H.A.Kurtz, J.J.P.Stewart, K.M.Dieter
J.Comput.Chem. 11, 82-87 (1990).
==========================================================
$LOCAL
==========================================================
$LOCAL group (relevant for LOCAL=RUEDNBRG or LOCAL=BOYS)
This group allows input of additional data to control
the localization methods. If no input is provided, the
valence orbitals will be localized as much as possible,
while still leaving the wavefunction invariant.
PRTLOC = a flag to control supplemental printout. The
extra output is the rotation matrix to the
localized orbitals, and, for the Boys method,
the orbital centroids, for the Ruedenberg
method, the coulomb and exchange matrices,
for the population method, atomic populations.
(default=.FALSE.)
MAXLOC = maximum number of localization cycles. This
applies to BOYS or POP methods only. If the
localization fails to converge, a different
order of 2x2 pairwise rotations will be tried.
(default=100)
CVGLOC = convergence criterion. The default provides
LMO coefficients accurate to 6 figures.
(default=1.0E-6)
SYMLOC = a flag to restrict localization so that
orbitals of different symmetry types are not
mixed. This option is not supported in all
possible point groups. The purpose of this
option is to give a better choice for the
starting orbitals for GVB-PP or MCSCF runs,
without destroying the orbital's symmetry.
This option is compatible with each of the
3 methods of selecting the orbitals to be
included. (default=.FALSE.)
$LOCAL
The remaining parameters select the orbitals
which are to be included in the localization.
You may select from FCORE, NOUTA/NOUTB, or
NINA/NINB, but may choose only one of these.
FCORE = flag to freeze all the chemical core orbitals
present. All the valence orbitals will be
localized. (default=.TRUE.)
* * *
NOUTA = number of alpha orbitals to hold fixed in the
localization. (default=0)
MOOUTA = an array of NOUTA elements giving the numbers of
the orbitals to hold fixed. For example, the
input NOUTA=2 MOOUTA(1)=8,13 will freeze only
orbitals 8 and 13. You must enter all the
orbitals you want to freeze, including any cores.
This variable has nothing to do with cows.
NOUTB = number of beta orbitals to hold fixed in -UHF-
localizations. (default=0)
MOOUTB = same as MOOUTA, except that it applies to the
beta orbitals, in -UHF- wavefunctions only.
* * *
NINA = number of alpha orbitals which are to be
included in the localization. (default=0)
MOINA = an array of NINA elements giving the numbers of
the orbitals to be included in the localization.
Any orbitals not mentioned will be frozen.
NINB = number of -UHF- beta MOs in the localization.
(default=0)
MOINB = same as MOINA, except that it applies to the
beta orbitals, in -UHF- wavefunctions only.
N.B. Since Boys localization needs the dipole integrals,
do not turn off dipole moment calculation in $ELMOM.
==========================================================
* * * * * * * * * * * * * * * * * *
For hints about localizations, see
the 'further information' section.
* * * * * * * * * * * * * * * * * *
$ELMOM $ELPOT
==========================================================
$ELMOM group (not required)
This group controls electrostatic moments calculation.
IEMOM = 0 - skip this property
1 - calculate monopole and dipole (default)
2 - also calculate quadrupole moments
3 - also calculate octupole moments
WHERE = COMASS - center of mass (default)
NUCLEI - at each nucleus
POINTS - at points given in $POINTS.
OUTPUT = PUNCH, PAPER, or BOTH (default)
IEMINT = 0 - skip printing of integrals (default)
1 - print dipole integrals
2 - also print quadrupole integrals
3 - also print octupole integrals
-2 - print quadrupole integrals only
-3 - print octupole integrals only
The quadrupole and octupole tensors on the printout
are formed according to the definition of Buckingham.
Caution: only the first nonvanishing term in the multi-
ipole charge expansion is independent of the coordinate
origin chosen, which is normally the center of mass.
==========================================================
$ELPOT group (not required)
This group controls electrostatic potential calculation.
IEPOT = 0 skip this property (default)
1 calculate electric potential
WHERE = COMASS - center of mass
NUCLEI - at each nucleus (default)
POINTS - at points given in $POINTS
GRID - at grid given in $GRID
PDC - at points controlled by $PDC.
OUTPUT = PUNCH, PAPER, or BOTH (default)
This property is the electrostatic potential V(a) felt
by a test positive charge, due to the molecular charge
density. A nucleus at the evaluation point is ignored.
If this property is evaluated at the nuclei, it obeys the
equation
sum on nuclei(a) Z(a)*V(a) = 2*V(nn) + V(ne).
The electronic portion of this property is called the
diamagnetic shielding.
==========================================================
$ELDENS $EFIELD
==========================================================
$ELDENS group (not required)
This group controls electron density calculation.
IEDEN = 0 skip this property (default)
= 1 compute the electron density.
MORB = The molecular orbital whose electron density is
to be computed. If zero, the total density is
computed. (default=0)
WHERE = COMASS - center of mass
NUCLEI - at each nucleus (default)
POINTS - at points given in $POINTS
GRID - at grid given in $GRID
OUTPUT = PUNCH, PAPER, or BOTH (default)
IEDINT = 0 - skip printing of integrals (default)
1 - print the electron density integrals
==========================================================
$EFIELD group (not required)
This group controls electrostatic field and electric
field gradient calculation.
IEFLD = 0 - skip this property (default)
1 - calculate field
2 - calculate field and gradient
WHERE = COMASS - center of mass
NUCLEI - at each nucleus (default)
POINTS - at points given in $POINTS
OUTPUT = PUNCH, PAPER, or BOTH (default)
IEFINT = 0 - skip printing these integrals (default)
1 - print electric field integrals
2 - also print field gradient integrals
-2 - print field gradient integrals only
The Hellman-Feynman force on a nucleus is the nuclear
charge multiplied by the electric field at that nucleus.
The electric field is the gradient of the electric
potential, and the field gradient is the hessian of the
electric potential. The components of the electric field
gradient tensor are formed in the conventional way, i.e.
see D.Neumann and J.W.Moskowitz.
==========================================================
$POINTS $GRID
==========================================================
$POINTS group (not required)
This group is used to input points at which properties
will be computed. This first card in the group must
contain the string ANGS or BOHR, followed by an integer
NPOINT, the number of points to be used. The next NPOINT
cards are read in free format, containing the X, Y, and Z
coordinates of each desired point.
==========================================================
$GRID group (not required)
This group is used to input a grid (plane through the
molecule) on which properties will be calculated.
ORIGIN(i) = coordinates of the lower left corner of
the plot.
XVEC(i) = coordinates of the lower right corner of
the plot.
YVEC(i) = coordinates of the upper left corner of
the plot.
SIZE = grid increment, default is 0.25.
UNITS = units of the above four values, it can be
either BOHR or ANGS (the default).
Note that XVEC and YVEC are not necessarily parallel to
the X and Y axes, rather they are the axes which you
desire to see plotted by the MEPMAP contouring program.
==========================================================
* * * * * * * * * * * * * * * * * * * *
For conversion factors, and references
see the 'further information' section.
* * * * * * * * * * * * * * * * * * * *
$PDC
==========================================================
$PDC group (relevant if WHERE=PDC in $ELPOT)
This group determines the points at which to compute
the electrostatic potential, for the purpose of fitting
atomic charges to this potential. Constraints on the fit
which determines these "potential determined charges" can
include the conservation of charge, the dipole, and the
quadrupole.
PTSEL = determines the points to be used, choose from
SURFACE to use a set of points on the union of
spheres forming a scaled van der Waals
surface. The algorithm is unpublished,
from Mark Spackman, with results similar
to use of a Connolly surface. (default)
CHELPG to use a modified version of the CHELPG
algorithm, which produces a symmetric
grid of points for a symmetric molecule.
CONSTR = NONE - no fit is performed. The potential at
the points is instead output according
to OUPUT in $ELPOT.
CHARGE - the sum of fitted atomic charges is
constrained to reproduce the total
molecular charge. (default)
DIPOLE - fitted charges are constrained to
exactly reproduce the total charge
and dipole.
QUPOLE - fitted charges are constrained to
exactly reproduce the charge, dipole,
and quadrupole.
Note: the number of constraints cannot exceed
the number of parameters, which is the number
of nuclei. Planar molecules afford fewer
constraint equations, namedly two dipole
constraints and three quadrupole constraints,
instead of three and five, repectively.
* * * the next two pertain to PTSEL=SURFACE * * *
VDWSCL = scale factor for the atomic VDW radii. The
default seems to be an empirical best value.
Values for VDW radii for most elements up to
Z=36 are internally stored, all other elements
are assumed to have VDW radii of 1.8 Angstroms.
(default=1.75)
NSURF = number of points on each VDW sphere, choose
from 12, 42, 162, or 642. The default leads
to points about 0.1 Angstroms apart on the
VDW spheres. (default=642)
* * * the next two pertain to PTSEL=CHELPG * * *
RMAX = maximum distance from any point to the closest
atom. (default=3.0 Angstroms)
DELR = distance between points on the grid.
(default=0.8 Angstroms)
MAXPDC = an estimate of the total number of points whose
electrostatic potential will be included in the
fit. For example, an upper bound to the points
on the VDW surface is the number of atoms times
NSURF. (default=10000)
CENTER = an array of coordinates at which the momemts
were computed.
DPOLE = the molecular dipole.
QPOLE = the molecular quadrupole.
PDUNIT = units for the above values. ANGS will mean
that the coordinates are in Angstroms, the
dipole in Debye, and the quadrupole in Buck-
inghams. BOHR implies atomic units for all 3.
Note: it is easier to compute the moments in the
current run, by setting IEMOM to at least 2 in
$ELMOM. However, you could fit experimental data,
for example, by reading it in here.
==========================================================
There is no unique way to define fitted atomic
charges. Smaller numbers of points at which the electro-
static potential is fit, changes in VDW radii, asymmetric
point location, etc. all affect the results. A useful
bibliography is
U.C.Singh, P.A.Kollman, J.Comput.Chem. 5, 129-145(1984)
L.E.Chirlain, M.M.Francl, J.Comput.Chem. 8, 894-905(1987)
R.J.Woods, M.Khalil, W.Pell, S.H.Moffatt, V.H.Smith,
J.Comput.Chem. 11, 297-310(1990)
C.M.Breneman, K.B.Wiberg, J.Comput.Chem. 11, 361-373(1990)
K.M.Merz, J.Comput.Chem. 13, 749(1992)
$STONE
==========================================================
$STONE group (optional)
This group defines the expansion points for Stone's
distributed multipole analysis (DMA) of the electrostatic
potential.
The DMA takes the multipolar expansion of each overlap
charge density defined by two gaussian primitives, and
translates it from the center of charge of the overlap
density to the nearest expansion point. Three references
for the method are
Stone, Chem.Phys.Lett. 83, 233 (1981)
Price and Stone, Chem.Phys.Lett. 98, 419 (1983)
Buckingham and Fowler, J.Chem.Phys. 79, 6426 (1983)
The existence of a $STONE group in the input is what
triggers the analysis. Enter as many lines as you wish,
in any order, terminated by a $END record.
----------------------------------------------------------
ATOM i name, where
ATOM is a keyword indicating that a particular
atom is selected as an expansion center.
i is the number of the atom
name is an optional name for the atom. If not
entered the name will be set to the name
used in the $DATA input.
----------------------------------------------------------
ATOMS is a keyword selecting all nuclei in the
molecule as expansion points. No other
input on the line is necessary.
----------------------------------------------------------
BOND i j name, where
BOND is a keyword indicating that a bond mid-
point is selected as an expansion center.
i,j are the indices of the atoms defining the
bond, corresponding to two atoms in $DATA.
name an optional name for the bond midpoint.
If omitted, it is set to 'BOND'.
----------------------------------------------------------
$STONE
----------------------------------------------------------
CMASS is a keyword selecting the center of mass
as an expansion point. No other input on
the line is necessary.
----------------------------------------------------------
POINT x y z name, where
POINT is a keyword indicating that an arbitrary
point is selected as an expansion point.
x,y,z are the coordinates of the point, in Bohr.
name is an optional name for the expansion
point. If omitted, it is set to 'POINT'.
==========================================================
The second and third moments on the printout can be
converted to Buckingham's tensors by formula 9 of
A.D.Buckingham, Quart.Rev. 13, 183-214 (1959)
These can in turn be converted to spherical tensors
by the formulae in the appendix of
S.L.Price, et al. Mol.Phys. 52, 987-1001 (1984)
$SCRF
==========================================================
$SCRF group (optional)
The presence of this group in the input turns on the
use of the Kirkwood-Onsager spherical cavity model for the
study of solvent effects. The method is implemented for
RHF, UHF, ROHF, and GVB wavefunctions and gradients, and
so can be used with any RUNTYP involving the gradient.
The method is not implemented for MCSCF, MP2, CI, any of
the semiempirical wavefunction, or with analytic hessians.
DIELEC = the dielectric constant, 80 is often used for H2O
RADIUS = the spherical cavity radius, in Angstroms
G = the proportionality constant relating the solute
molecule's dipole to the strength of the reaction
field. Since G can be calculated from DIELEC and
RADIUS, do not give G if they were given.
Some references on this subject are
J.G.Kirkwood J.Chem.Phys. 2, 351 (1934)
L.Onsager J.Am.Chem.Soc. 58, 1486 (1936)
O.Tapia, O.Goscinski Mol.Phys. 29, 1653 (1975)
M.M.Karelson, A.R.Katritzky, M.C.Zerner
Int.J.Quantum Chem., Symp. 20, 521-527 (1986)
K.V.Mikkelsen, H.Aagren, H.J.Aa.Jensen, T.Helgaker
J.Chem.Phys. 89, 3086-3095 (1988)
M.W.Wong, M.J.Frisch, K.B.Wiberg
J.Am.Chem.Soc. 113, 4776-4782 (1991)
M.Szafran, M.M.Karelson, A.R.Katritzky, J.Koput, M.C.Zerner
J.Comput.Chem. 14, 371-377 (1993)
M.Karelson, T.Tamm, M.C.Zerner
J.Phys.Chem. 97, 11901-11907 (1993)
It is useful to think about Figures 1 and 2 of the Szafran
reference when you are picking DIELEC and RADIUS values!
GAMESS implements Zerner's Method A, as described in this
paper. The total solute energy includes the Born term, if
the solute is an ion.
It is useful to think about Table VI of the Mikkelsen
paper, lest you think a solute consists only of a charge
and a dipole moment.
==========================================================
$ECP
==========================================================
$ECP group (required if ECP=READ in $CONTRL)
This group lets you read in effective core potentials,
for some or all of the atoms in the molecule. You can
use built in potentials for some of the atoms if you like.
This is a free format (positional) input group.
*** Give a card set -1-, -2-, and -3- for each atom ***
-card 1- PNAME, PTYPE, IZCORE, LMAX
PNAME is a 8 character descriptive tag for this potential.
If it is repeated for a subsequent atom, no other
information need be given on this card, and cards
-2- and -3- may also be skipped. The information
will be copied from the first atom by this PNAME.
PTYPE = GEN a general potential should be read.
= SBK look up the Stevens/Basch/Krauss/Jasien/
Cundari potential for this type of atom.
= HW look up the Hay/Wadt built in potential
for this type of atom.
= NONE treat all electrons on this atom.
IZCORE is the number of core electrons to be removed.
LMAX is the maximum angular momentum occupied in the
core orbitals being removed (usually). Give
IZCORE and LMAX only if PTYPE is GEN.
*** For the first occurence of PNAME, if PTYPE is GEN, ***
*** then give cards -2- and -3-. Otherwise go to -1-. ***
*** Card sets -2- and -3- are repeated LMAX+1 times ***
The potential U(LMAX+1) is given first,
followed by U(L)-U(LMAX+1), for L=1,LMAX.
-card 2- NGPOT
NGPOT is the number of Gaussians in this part of the
local effective potential.
-card 3- CLP,NLP,ZLP (repeat this card NGPOT times)
CLP is the coefficient of this Gaussian in the potential.
NLP is the power of r for this Gaussian.
ZLP is the exponent of this Gaussian.
* * *
By far the easiest way to use the SBK potential for all
atoms in the formic acid molecule is to request ECP=SBK in
$CONTRL. But the next page shows two alternatives.
$ECP
The first way is to look up the program's internally
stored SBK potentials one atom at a time:
$ECP
C-ECP SBK
H-ECP NONE
O-ECP SBK
O-ECP
H-ECP NONE
$END
The second oxygen duplicates the first, no core electrons
are removed for hydrogen. The order of the atoms must
follow that generated by $DATA. Note PTYPE allows you to
type in one or more atoms explicitly, while using built in
data for some other atoms.
The second example reads all SBK potentials explicitly:
$ECP
C-ECP GEN 2 1
1 ----- CARBON U(P) -----
-0.89371 1 8.56468
2 ----- CARBON U(S-P) -----
1.92926 0 2.81497
14.88199 2 8.11296
H-ECP NONE
O-ECP GEN 2 1
1 ----- OXYGEN U(P) -----
-0.92550 1 16.11718
2 ----- OXYGEN U(S-P) -----
1.96069 0 5.05348
29.13442 2 15.95333
O-ECP
H-ECP NONE
$END
Again, the 2nd oxygen copies from the first. It is handy
to use the rest of card -2- as a descriptive comment.
As a final example, for antimony we have LMAX=3 (there
are core d's). One must first enter U(f), followed by
U(s)-U(f), U(p)-U(f), U(d)-U(f).
==========================================================
$INTGRL
==========================================================
$INTGRL group (optional)
This group controls AO integral formats. It should
probably never be given, as the program always picks
sensible values.
SCHWRZ = a flag to activate use of the Schwarz inequality
to predetermine small integrals. There is no
loss of accuracy when choosing this option, and
there are appreciable time savings for bigger
molecules. Default=.TRUE. for over 5 atoms, or
for direct SCF, and is .FALSE. otherwise.
NOPK = 0 PK integral option on
(default for -RHF-, -UHF-, -ROHF-, -GVB-)
= 1 PK option off (default for -CI- or -MCSCF-,
or for any MP2, analytic hessian, etc. run)
NORDER = 0 (default)
= 1 Sort integrals into canonical order. There
is little point in selecting this option, as
no part of GAMESS requires ordered integrals.
See also NSQUAR.
NINTMX = Maximum no. of integrals in a record block.
(default = 2725 for P file, = 1635 for PK)
The record length of the file is either
( nwdvar+1) + nintmx/nwdvar + 1 for P files.
(2*nwdvar+1) + nintmx/nwdvar + 1 for PK files.
The following parameters control the integral sort.
(values given are defaults)
NSQUAR = 0 Sorted integrals will be in triangular
canonical order (default)
= 1 instead sort to square canonical order.
NDAR = Number of direct access logical records to be
used for the integral sort (default=2000)
LDAR = Length of direct access records (site dependent)
NBOXMX = 200 Maximum number of bins.
NWORD = 0 Memory to be used (default=all of it).
NOMEM = 0 If non-zero, force external sort.
The following parameters control integral restarts
(values given are defaults)
IST= 1 JST= 1 KST= 1 LST= 1
NREC= 1 INTLOC= 1
==========================================================
The remaining groups, with the exception of $TRANS,
apply only to -CI- and -MCSCF- runs.
$CIINP
==========================================================
$CIINP group (optional, relevant for -CI-)
This group is the control box for Graphical Unitary
Group Approach (GUGA) -CI- calculations. Each module
executed potentially requires a further input group
described later. Note that NPFLG (and only NPFLG) will
also apply to MCSCF runs.
IREST = n Restart the -CI- at stage NRNFG(n).
NRNFG = An array of 10 switches controlling which
modules are run during the -CI-.
1 means execute the module, 0 means don't.
NRNFG(8-10) are not used.
NRNFG(1) = Generate the distinct row table. The DRT is
the GUGA configuration list. See $DRT.
(default=1)
NRNFG(2) = Transform the integrals. See $TRANS.
(default=1)
NRNFG(3) = Sort integrals and calculate the Hamiltonian
matrix. See $CISORT and $GUGEM. (default=1)
NRNFG(4) = Diagonalize the Hamiltonian matrix.
See $GUGDIA. (default=1)
NRNFG(5) = Construct the one electron density matrix,
and generate NO's. See $GUGDM. (default=1)
NRNFG(6) = Construct the two electron density matrix.
See $GUGDM2. (default=0)
NRNFG(7) = Construct the Lagrangian of the CI function.
Requires DM2. See $LAGRAN. (default=0)
NPFLG = An array of 10 switches to produce debug printout.
There is a one to one correspondance to NRNFG, set
to 1 for output. (default = 0,0,0,0,0,0,0,0,0,0)
NPFLG(8) = debug for the MCSCF Newton-Raphson step.
==========================================================
* * * * * * * * * * * * * * * * * * * *
For hints on how to do -CI- and -MCSCF-
see the 'further information' section
* * * * * * * * * * * * * * * * * * * *
$DRT
==========================================================
$DRT group (required for -CI- or -MCSCF-)
This group describes the -CI- or -MCSCF- wavefunction.
The distinct row table is the means by which the Graphical
Unitary Group Approach (GUGA) names the configurations.
There is no default for GROUP, and you must choose one
of FORS, FOCI, SOCI, or IEXCIT.
GROUP = the name of the point group to be used. This is
usually the same as that in $DATA, except for
RUNTYP=HESSIAN, when it must be C1. Choose from
the following: C1, C2, CI, CS, C2V, C2H, D2, D2H,
C4V, D4, D4H. If your $DATA group is not listed,
choose only C1 here.
FORS = flag specifying the Full Optimized Reaction Space
set of configuration should be generated. This
is usually set true for MCSCF runs.
Default=.FALSE.
FOCI = flag specifying first order CI. In addition to
the FORS configurations, all singly excited CSFs
from the FORS reference are included.
Default=.FALSE.
SOCI = flag specifying second order CI. In addition to
the FORS configurations, all singly and doubly
excited configurations from the FORS reference
are included. Default=.FALSE.
IEXCIT= electron excitation level, for example 2 will
lead to a singles and doubles CI. This variable
is computed by the program if FORS, FOCI, or
SOCI is chosen, otherwise it must be entered.
Note: there is a known bug (with no known fix) when
using IEXCIT with MULT greater than 1. The
program generates extra CSFs, with excitations
higher than that given here. The same thing
happens with singly occupied AOS and BOS MOs.
* * the next variables define the single reference * *
The single configuration reference is defined by
filling in the orbitals by each type, in the order shown.
The default for each type is 0.
Core orbitals, which are always doubly occupied:
NMCC = number of MCSCF core MOs.
NFZC = number of CI frozen core MOs.
$DRT
Internal orbitals, which are partially occupied:
NDOC = number of doubly occupied MOs in the reference.
NAOS = number of alpha occupied MOs in the reference,
which are singlet coupled with a corresponding
number of NBOS orbitals.
NBOS = number of beta spin singly occupied MOs.
NALP = number of alpha spin singly occupied MOs in the
reference, which are coupled high spin.
NVAL = number of empty MOs in the reference.
External orbitals, occupied only in FOCI or SOCI:
NEXT = number of external MOs. If given as -1, this will
be set to all remaining orbitals (apart from any
frozen virtual orbitals).
NFZV = number of frozen virtual MOs, never occupied.
* * * the final choices are seldom used * * *
INTACT= flag to select the interacting space option.
The CI will include only those spin couplings
which have a nonvanishing matrix element with
the reference configuration.
MXNINT = Buffer size for sorted integrals. (default=10000)
MXNEME = Buffer size for energy matrix. (default=1085)
NPRT = Configuration printout control switch.
This can consume a HUMUNGUS amount of paper!
0 = no print (default)
1 = print electron occupancies, one per line.
2 = print determinants in each CSF.
==========================================================
$MCSCF
==========================================================
$MCSCF group (optional for -MCSCF-)
This group controls the MCSCF Newton-Raphson orbital
improvement step.
METHOD = DM2 selects a density driven approach to the
construction of the Newton-Raphson matrices.
(default).
= TEI selects 2e- integral driven NR construction.
= FORMULA selects formula driven NR construction.
(the FORMULA method is now an inactive option)
See the 'further information' section for more
details concerning these methods.
MAXIT = Maximum number of iterations (default=30)
MICIT = Maximum number of microiterations within a
single MCSCF iteration. (default=1)
ACURCY = the major convergence criterion, the maximum
permissible asymmetry in the Lagrangian matrix.
(default=1.0E-05)
ENGTOL = a secondary convergence criterion, the run is
considered converged when the energy change is
smaller than this value. (default=1.0E-10)
DAMP = damping factor, this is adjusted by the program
as necessary. (default=0.0)
FORS = a flag to specify that the MCSCF function is of
the Full Optimized Reaction Space type, which is
sometimes known as CAS-SCF. The default is to
declare act-act rotations redundant. This must
be set false if FORS was not set in $DRT.
(default=.TRUE.)
CANONC = a flag to cause formation of the closed shell
Fock operator, and generation of canonical core
orbitals. This will order the MCC core by their
orbital energies. (default=.TRUE.)
$MCSCF
EKT = a flag to cause generation of extended Koopmans'
theorem orbitals and energies. (Default=.FALSE.)
For this option, see R.C.Morrison and G.Liu,
J.Comput.Chem., 13, 1004-1010 (1992). Note that
the process generates non-orthogonal orbitals, as
well as physically unrealistic energies for the
weakly occupied MCSCF orbitals. The method is
meant to produce a good value for the first I.P.
--- these options are less commonly used ---
The first 3 pertain only to METHOD=FORMULA.
FMLFIL = a flag specifying the formula tape has been
saved for reuse in this run. The default is
to regenerate this file on the 1st iteration
at the 1st geometry run. (default=.FALSE.)
LDAR = length of each direct access record during the
sort of the formula tape. (default is machine
dependent)
NDAR = number of direct access records. The value used
will be the larger of the program's guess of the
actual number, and the input value (default=0).
NWORD = The maximum memory to be used in the NR step.
The default is to use all available memory.
(default=0)
FCORE = a flag to freeze optimization of the MCC core
orbitals, which is useful in preparation for
RUNTYP=TRANSITN jobs. Setting this flag will
automatically force CANONC false. This option
is incompatible with gradients, so can only be
used with RUNTYP=ENERGY. (default=.FALSE.)
$MCSCF
--- the final two are seldom used ---
NORB = the number of orbitals to be included in the
optimization, the default is to optimize with
respect to the entire basis. This option is
incompatible with gradients, so can only be used
with RUNTYP=ENERGY. (default=number of AOs
given in $DATA).
NOROT = an array of up to 250 pairs of orbital rotations
to be omitted from the NR optimization process.
The program automatically deletes all core-core
rotations, all act-act rotations if FORS=.T.,
and all core-act and core-virt rotations if
FCORE=.T. Additional rotations are input as
I1,J1,I2,J2... to exclude rotations between
orbital I running from 1 to NORB, and J running
up to the smaller of I or NVAL in $TRANS.
==========================================================
$TRANS
==========================================================
$TRANS group (optional for -CI- or -MCSCF-)
(relevant to analytic hessians)
(relevant to energy localization)
This group controls the integral tranformation.
There is little reason to give any but the first variable.
DIRTRF = a flag to recompute AO integrals rather than
storing them on disk. The default is .FALSE.
for MCSCF and CI runs. If your job reads $SCF,
and you select DIRSCF=.TRUE. in that group, a
direct transformation will be done, no matter
how DIRTRF is set.
Note that the transformation may do many passes over
the AO integrals for large basis sets, and thus the
direct recomputation of AO integrals can be very time
consuming.
MPTRAN = method to use for the integral transformation.
the default is try 0, then 1, then 2.
0 means use the incore method
1 means use the segmented method. This is the
only method that works in parallel.
2 means use the alternate method, which uses
less memory than 2, but requires an extra
large disk file.
NWORD = Number of words of fast memory to allow. Zero
uses all available memory. (default=0)
CUTTRF = Threshold cutoff for keeping transformed two
electron integrals. (default= 10**(-9))
==========================================================
$CISORT $GUGEM $GUGDIA
==========================================================
$CISORT group (optional, relevant for -CI- and -MCSCF-)
This group provides further control over the sorting
of the transformed integrals.
NDAR = Number of direct access records.
(default = 2000)
LDAR = Length of direct access record (site dependent)
NBOXMX = Maximum number of boxes in the sort.
(default = 200)
NWORD = Number of words of fast memory to use in this
step. A value of 0 results in automatic use of
all available memory. (default = 0)
NOMEM = 0 (set to one to force out of memory algorithm)
==========================================================
$GUGEM group (optional, relevant for -CI- or -MCSCF-)
This group provides further control over the
calculation of the energy (Hamiltonian) matrix.
CUTOFF = Cutoff criterion for the energy matrix.
(default=1.0E-8)
NWORD = not used.
==========================================================
$GUGDIA group (optional, relevant for -CI- or -MCSCF-)
This group provides control over the Davidson method
diagonalization step.
NSTATE = Number of CI states to be found. (default=1)
You can solve for any number of states, but only
100 can be saved for subsequent sections, such
as state averaging.
PRTTOL = Printout tolerance for CI coefficients
(default = 0.05)
MXXPAN = Maximum no. of expansion basis vectors used
before the expansion basis is truncated.
(default=30)
$GUGDIA
ITERMX = Maximum number of iterations (default=50)
CVGTOL = Convergence criterion for Davidson eigenvector
routine. This value is proportional to the
accuracy of the coeficients of the eigenvector(s)
found. The energy accuracy is proportional to
its square. (default = 1.0E-5)
NWORD = Number of words of fast memory to use in this
step. A value of zero results in the use of all
available memory. (default = 0)
MEMMAX = 1000*limgiv + limh where limgiv is the largest
matrix diagonalized via Givens-Householder
(default=50) and limh is the dimension of the
largest Hamiltonian that may be memory resident
(default=100)
NIMPRV = Maximum no. of eigenvectors to be improved every
iteration. (default = nstate)
NSELCT = Determines initial guess to eigenvectors.
= 0 -> Unit vectors corresponding to the NSTATE
lowest diagonal elements and any diagonal
elements within SELTHR of them. (default)
< 0 -> First abs(NSELCT) unit vectors.
> 0 -> use NSELCT unit vectors corresponding to
the NSELCT lowest diagonal elements.
SELTHR = Guess selection threshold when NSELCT=0.
(default=0.01)
NEXTRA = Number of extra expansion basis vectors to be
included on the first iteration. NEXTRA is
decremented by one each iteration. This may be
useful in "capturing" vectors for higher states.
(default=0)
KPRINT = Print flag bit vector used when
NPFLG(4)=1 in the $CIINP group (default=8)
value 1 bit 0 print final eigenvalues
value 2 bit 1 print final tolerances
value 4 bit 2 print eigenvalues and tolerances
at each truncation
value 8 bit 3 print eigenvalues every iteration
value 16 bit 4 print tolerances every iteration
==========================================================
$GUGDM $LAGRAN
==========================================================
$GUGDM group (optional, relevant for -CI-)
This group provides further control over formation of
the 1-particle density matrix.
NFLGDM = Controls each state's density formation.
0 -> do not form density for this state.
1 -> form density and natural orbitals for this
state, print and punch occ.nums. and NOs.
2 -> same as 1, plus print density over MOs.
(default=1,99*0, meaning G.S. NOs only)
See also NSTATE in $GUGDIA. Note that forming
the 1-particle density for a state is negligible
against the diagonalization time for that state.
IROOT = The -CI- root whose density matrix is saved on
the direct access dictionary file for later
computation of properties. (default=1)
IBLOCK = Density blocking switch. If nonzero, the off
diagonal block of the density below row IBLOCK
will be set to zero before the (approximate)
natural orbitals are found. One use for this is
to keep the internal and external orbitals in a
FOCI or SOCI calculation from mixing.
(default=0)
NWORD = Number of words of fast memory to use in this
step. A value of zero uses all available memory
(default=0).
==========================================================
$LAGRAN group (optional, relevant for -CI-)
This group provides further control over formation of
the -CI- Lagrangian. This is meant, someday, maybe, for
CI gradient computation, and is seldom used now.
NDAR = 4000
LDAR = Length of each direct access record
(default is site dependent)
NWORD = 0
NORB = number in $TRANS
NOMEM = 0
==========================================================
$GUGDM2 $TRFDM2
==========================================================
$GUGDM2 group (optional, relevant for -CI- or -MCSCF-)
This group provides control over formation of the
2-particle density matrix.
WSTATE = An array of up to 100 weights to be given to the
2 body density of each state in forming the DM2.
The default is to optimize a pure ground state.
(Default=1.0,99*0.0)
A small amount of the ground state can help the
convergence of excited states greatly.
Gradient runs are possible only with pure states.
Be sure to set NSTATE in $GUGDIA appropriately!
CUTOFF = Cutoff criterion for the 2nd-order density.
(default = 1.0E-9)
NWORD = Number of words of fast memory to use in sorting
the DM2. The default uses all available memory.
(default=0).
NOMEM = 0 uses in memory sort, if possible.
= 1 forces out of memory sort.
NDAR = Number of direct access records. (default=4000)
LDAR = Length of direct access record (site dependent)
NBOXMX = Maximum no. of boxes in the sort. (default=200)
==========================================================
$TRFDM2 group (optional, relevant for -MCSCF- GRADIENT,
IRC, OPTIMIZE, HESSIAN, or SADPOINT runs)
This group provides control over the transformation
of the 2-particle density matrix from MO to AO basis.
NDAR = 2000
LDAR = Length of direct access record (site dependent)
NBOXMX= 200
NWORD = 0 Use all available memory or amount specified.
CUTOFF= 1.0E-9
NPFLG = 0
NOMEM = 0 (default - choose method using least memory)
1 Transform DM2 in memory, sort out of memory.
2 External transformation and sort.
==========================================================
$TRANST
==========================================================
$TRANST group (relevant for RUNTYP=TRANSITN)
(only for SCFTYP=CI) (relevant for RUNTYP=SPINORBT)
This group controls the evaluation of the radiative
transition moment, or spin orbit coupling. The defaults
assume that there is one common set of orbitals, all of
which are occupied. This would be true for a conventional
CI-SD run. The program can also use two separately
optimized MO sets, provided certain conditions are met.
NUMVEC = the number of different MO sets. This can be
either 1 or 2. (default=1)
NUMCI = the number of different CI calculations to do.
This should equal NUMVEC for TRANSITN, and is
usually 2 for SPINORBT (1 if the multiplicities
of the states are the same). (default=1)
NOCC = the number of occupied orbitals. The default is
the number of AOs given in $DATA.
NFZC = the number of identical core orbitals found in
the two MO sets, when NUMVEC=2. When NUMVEC
is 1, it should equal NOCC. The default is the
number of AOs given in $DATA.
IROOTS = array containing the two CI states for which the
transition moments are to be found. The default
is the ground and first excited state, namely
IROOTS(1)=1,2.
ZEFF = an array of effective nuclear charges. This
pertains only to SPINORBT runs. The defaults
are the true nuclear charges.
PRTCMO = flag to control printout of the corresponding
orbitals. (default is .FALSE.)
TOLZ = MO coefficient zero tolerance (as for $GUESS).
(default=1.0E-8)
TOLE = MO coefficient equating tolerance (as for
$GUESS). (default=1.0E-5)
==========================================================
* * * * * * * * * * * * * * * * * * * * *
For information on TRANSITN and SPINORBT,
see the 'further information' section.
* * * * * * * * * * * * * * * * * * * * *
