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$CONTRL
group
(optional)
This is a free format group specifying global switches.
SCFTYP together
with MPLEVL or CITYP specifies the
wavefunction.
You may choose from
= RHF
Restricted Hartree Fock calculation (default)
= UHF
Unrestricted Hartree Fock calculation
= 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 $DET
or $DRT input)
= NONE indicates
a single point computation, rereading a
converged
SCF function.
This option requires that you select
CITYP=GUGA or
ALDET, RUNTYP=ENERGY, TRANSITN, or
SPINORBT,
and GUESS=MOREAD.
MPLEVL = chooses
Moller-Plesset perturbation theory
level,
after the
SCF.
= 0 skips the MP
computation (default)
= 2
performs a second order energy correction.
MP2 is
implemented only for RHF, UHF, ROHF, and MCSCF wave
functions. Gradients are available only for RHF, so for the others
you
may pick from RUNTYP=ENERGY, TRUDGE, SURFACE,
or FFIELD only.
=4 available only for RHF.
CITYP =
chooses CI computation after the SCF. Any SCFTYP
except UHF may be followed by a CI computation.
= NONE skips
the CI. (default)
= GUGA
runs
the Unitary Group CI package, which
requires
$CIDRT input.Gradients are available only for RHF, so
for
other SCFTYPs, you may choose only
RUNTYP=ENERGY, TRUDGE, SURFACE, FFIELD,
TRANSITN, or SPINORBT.
= ALDET runs
the Ames Laboratory determinant full CI
package,
requiring $CIDET input.
RUNTYP=ENERGY only.
Obviously, at most one of MPLEVL or CITYP may be chosen.
RUNTYP specifies
the type of computation, for example
at a
single geometry point:
= ENERGY Molecular
energy. (default)
= GRADIENT Molecular energy
plus gradient.
= HESSIAN
Molecular
energy plus gradient plus second
derivatives, including harmonic harmonic vibrational
analysis.
See the $FORCE and $CPHF input groups.
multiple geometry options:
= 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.
= IRC
Follow intrinsic reaction coordinate.
See the $IRC group.
= GRADEXTR Trace gradient
extremal.
See the $GRADEX group.
= DRC
Follow dynamic reaction coordinate.
See the $DRC group.
= SURFACE Scan linear
cross sections of the
potential energy surface. See
$SURF.
single geometry property options:
= PROP Properties
will be calculated. A $DATA
deck and converged $VEC group should be
input.
Optionally, orbital localization
can be done. See $ELPOT,
etc.
= MOROKUMA Performs monomer
energy decomposition.
See the $MOROKM group.
= TRANSITN
Compute radiative transition moment.
See the $TRANST group.
= SPINORBT Compute
spin-orbit coupling.
See the $TRANST group.
= FFIELD applies
finite electric fields, most
commonly to extract polarizabilities.
See the $FFCALC group.
= TDHF analytic
computation of time dependent
polarizabilities. See the $TDHF
group.
* * * * * * * * * * * * * * * * * * * * * * * * *
Note
that RUNTYPs involving the energy gradient,
which
are GRADIENT, HESSIAN, OPTIMIZE, SADPOINT,
IRC,
GRADEXTR, and DRC, cannot be used for any
CI
or MP2 computation, except when SCFTYP=RHF.
*
* * * * * * * * * * * * * * * * * * * * * * * *
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 $DRT/$CIDRT or
$DET/$CIDET
input. You must still give them
correctly.
* * * * * * *
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).
* * * 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.
Please read the warning just below!!!
= ZMT
GAUSSIAN style internals will be input.
= ZMTMPC MOPAC
style internals will be input.
= FRAGONLY means no part of
the system is treated
by ab initio means, hence $DATA is not
given. The system is
specified by $EFRAG.
Note that the CART, ZMT, ZMTMPC choices require input of all
atoms in the molecule. These three
also orient the molecule,
and then determine which atoms are unique.
The reorientation
is very likely to change the order of the atoms from
what you input. When the point group contains a
3-fold or higher rotation axis, the degenerate moments of
inertia often cause problems choosing correct symmetry unique
axes, in which case you must use COORD=UNIQUE rather
than Z-matrices.
Warning: The reorientation into principal axes is done
only
for atomic coordinates, and is not applied to the
axis
dependent data in the following groups: $VEC, $HESS,
$GRAD,
$DIPDR, $VIB, nor Cartesian coords of effective
fragments
in $EFRAG. COORD=UNIQUE avoids
reorientation,
and
thus is the safest way to read these.
Note that the choices CART, ZMT, ZMTMPC require the use
of a
$BASIS group to define the basis set. The
first
two
choices might or might not use $BASIS, as you wish.
UNITS = distance units, any angles must be in degrees.
= ANGS Angstroms
(default)
= BOHR Bohr
atomic units
NZVAR = 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 more
sophisticated
internal coordinate choices. M
is ordinarily
3N-6 (3N-5), unless $ZMAT has linear bends.
NZVAR refers mainly to the coordinates used by OPTIMIZE
or
SADPOINT runs, but may also print the internal's
values
for other run types. You can use
internals to
define
the molecule, but Cartesians during optimizations!
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=GVB or CITYP.
* * * 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
bader@sscvax.cis.mcmaster.ca
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 (nahaeh@vm.uni-c.dk) 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.
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.
The NBO program is available by
anonymous FTP to
ftp.osc.edu, in the directory
pub/chemistry/software/SOURCES/FORTRAN/nbo
* * * 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 wider 132 columns 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.
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 exponential
factor
is less than 10**(-n) are skipped.
ICUT = n
integrals less than 10.0**(-n) are not
saved on disk. (default = 9)
* * * 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!
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