$CONTRL group (note: only one "oh"!)
This group specifies the type of wavefunction, the type of
calculation, use of core potentials, spherical harmonics,
coordinate choices, and similar fundamental job options.
Because this is a very long input group, here is a short
list of its most important keywords:
SCFTYP, MPLEVL, CITYP, CCTYP, DFTTYP, TDDFT
RUNTYP, ICHARG, MULT, RELWFN/PP, NZVAR, ISPHER
SCFTYP specifies the self-consistent field
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 low spin 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=ALDET, ORMAS, FSOCI, GENCI, or
GUGA, requesting only RUNTYP=ENERGY or
TRANSITN, and using GUESS=MOREAD.
The treatment of electron correlation for the above SCF
wavefunctions is controlled by the keywords DFTTYP, VBTYP,
MPLEVL, CITYP, and CCTYP contained in this group. No more
than one of these may be chosen in a single run (except as
part of RUNTYP=SURFACE). Scalar relativistic effects may
be incorporated using RELWFN for any of these wavefunction
choices, correlated or not.
DFTTYP = NONE ab initio computation (default)
= XXXXXX perform density functional theory run,
using the functional specified. Many
choices for XXXXXX are listed in the
$DFT and $TDDFT input groups.
TDDFT = NONE no excited states (default)
= EXCITE generate time-dependent DFT excitation
energies, using the DFTTYP= functional,
for RHF or UHF references. Analytic
nuclear gradients are available for RHF.
See $TDDFT.
= SPNFLP spin-flip TD-DFT, for either UHF or ROHF
references. Nuclear gradients and
solvent effects are coded. See $TDDFT.
= POL (hyper)polarizability calculation, for
RHF only. See $TDDFT.
* * * * *
PDFTYP = NONE ab initio computation (default)
= XXXXXX perform multiconfiguration pair-density
functional theory run, using the
functional specified. Many
choices for XXXXXX are TPBE, FTPBE,
TBLYP,FTBLYP,TREVPBE and FTREVPBE.
SCFTYP=MCSCF is required.
* * * * *
VBTYP = NONE no valence bond calculation (default)
= VB2000 use the VB2000 program to generate VB
wavefunctions, for SCFTYP=RHF or ROHF.
Analytic nuclear gradients are not
available. A $VB2000 input group is
required. See
~/gamess/vb2000/DOC/readme.GAMESS
for info about $VB2000, and see also
http://www.scinetec.com/~vb
* * * * *
MPLEVL = chooses Moller-Plesset perturbation
theory level, after the SCF. See $MP2,
or $MRMP for MCSCF.
= 0 skip the MP computation (default)
= 2 perform second order energy correction.
MP2 (a.k.a. MBPT(2)) is implemented for RHF, UHF, ROHF, and
MCSCF wavefunctions, but not GVB. Gradients are available
for RHF, UHF, or ROHF based MP2, but for MCSCF, you must
choose numerical derivatives to use any RUNTYP other than
ENERGY, TRUDGE, SURFACE, or FFIELD.
* * * * *
CITYP = chooses CI computation after the SCF,
for any SCFTYP except UHF.
= NONE skips the CI. (default)
= CIS single excitations from a SCFTYP=RHF
reference, only. This is for excited
states, with analytic nuclear gradients
available. See the $CIS input group.
= SFCIS spin-flip style CIS, see $CIS input.
= ALDET runs the Ames Laboratory determinant
full CI package, requiring $CIDET.
= ORMAS runs an Occupation Restricted Multiple
Active Space determinant CI. The input
is $CIDET and $ORMAS.
= FSOCI runs a full second order CI using
determinants, see $CIDET and $SODET.
= GENCI runs a determinant CI program that
permits arbitrary specification of
the determinants, requiring $CIGEN.
= GUGA runs the Unitary Group CI package,
which requires $CIDRT input. Analytic
gradients are available only for RHF,
so for other SCFTYPs, you may choose
only RUNTYP=ENERGY, TRUDGE, SURFACE,
FFIELD, TRANSITN.
PMTD1 = For CITYP=ALDET or ORMAS, or for these two CI
steps in MCSCF runs, for EFP solvent calculations,
this flag enables use of "polarization method 1"
for the effective fragments. See also FSTATE
in $CIDET or $DET
= .TRUE. The EFP dipoles will not be re-polarized
to the CITYP wavefunction (default)
= .FALSE. The EFP dipoles will be re-polarized
to the CITYP wavefunction
* * * * *
CCTYP chooses a ground-state coupled-cluster (CC) or,
optionally, equation-of-motion coupled-cluster
(EOMCC) calculation for excited, electron-attached,
and ionized electronic states using either the RHF
or ROHF reference. See also $CCINP and $EOMINP.
Only CCSD and CCSD(T) for RHF can run in parallel
using DDI.
The ground-state CC options:
= NONE skips CC computation (default).
= LCCD perform a CC calculation
using the linearized coupled-cluster
method with double excitations.
= CCD perform a CC calculation using the
coupled-cluster method with doubles.
= CCSD perform a CC calculation with
single and double excitations.
= CCSD(T) in addition to CCSD, the noniterative
triples corrections are computed, giving
standard CCSD[T] and CCSD(T) energies.
= R-CC in addition to all CCSD(T) calculations,
the renormalized R-CCSD[T] and
R-CCSD(T) energies are computed.
= CR-CC in addition to all R-CC calculations,
the completely renormalized CR-CCSD[T]
and CR-CCSD(T) energies are computed.
= CR-CCL in addition to a CCSD ground state, the
noniterative triples energy correction
defining the rigorously size extensive
completely renormalized CR-CC(2,3) approach
(sometimes also called CR-CCSD(T)_L)
is computed.
Ground state only (zero NSTATE vector)
CCTYP=CR-EOM type CR-EOMCCSD(T) energies
and CCSD properties are also generated.
For further information about accuracy,
and A to D CR-CC(2,3) energy types,
see REFS.DOC.
= CCSD(TQ) in addition to all R-CC calculations,
noniterative triples and quadruples
corrections are determined, to give CCSD(TQ)
and various R-CCSD(TQ) energies.
= CR-CC(Q) in addition to all CR-CC and CCSD(TQ)
calculations, the CR-CCSD(TQ) energies
are obtained.
= CCSD3A perform CC calculations with singles,
doubles, and active-space triples,
designated as CCSDt. When all orbitals
in the MO basis are set to be active,
CCSDt becomes full CCSDT. See $CCINP.
= CCT3 in addition to CCSDt, compute the CC(t;3)
noniterative energy correction due to the
missing triples not captured by CCSDt.
CCSD, CR-CCL, CCSD3A, and CCT3 options work
for both RHF and ROHF references; the remaining
ground-state CC calculations can only be performed
using SCFTYP=RHF.
Excited-state EOMCC options:
= EOM-CCSD in addition to a CCSD ground state,
excited states are calculated using the
equation-of-motion coupled-cluster
method with singles and doubles.
= CR-EOM in addition to the CCSD and EOM-CCSD,
noniterative triples corrections to CCSD
ground-state and EOM-CCSD excited-state
energies are determined using completely
renormalized CR-EOMCCSD(T) approaches.
= CR-EOML in addition to printing all results that
CR-EOM obtains, the CR-EOMCC(2,3) triples
corrections analogous to those of the
ground-state CR-CCL approach are
calculated.
EOM-CCSD is available for RHF or ROHF references;
the CR-EOM and CR-EOML triples corrections can only
be calculated using SCFTYP=RHF.
Electron-attached (EA) and ionized (IP) EOMCC
options (available for RHF or ROHF references,
although the EA- and IP-EOMCC calculations using
ROHF reference are discouraged):
= EA-EOM2 electron-attached EOMCC calculations
with up to 2p1h excitations
(i.e., EA-EOMCCSD)
= EA-EOM3A electron-attached EOMCC calculations
with all 1p and 2p1h, and active-space
3p2h excitations (i.e., EA-EOMCCSDt).
= IP-EOM2 ionized EOMCC calculations with up to
2h1p excitations (i.e., IP-EOMCCSD)
= IP-EOM3A ionized EOMCC calculations with all
1h and 2h1p, and active-space 3h2p
excitations (i.e., IP-EOMCCSDt)
Labels "p" and "h" in the description of EA- and IP-EOMCC
methods refer to particles (correlated orbitals unoccupied
in the underlying reference) and holes (correlated orbitals
occupied in the underlying reference), respectively. EA- and
IP-EOMCC runs produce both ground and excited states of
systems obtained by attaching an electron to or removing an
electron from the underlying CCSD ground state using the
EOMCC formalism. Thus, EA- and IP-EOMCC runs read $CCINP as
well as $EOMINP inputs.
Any publication describing the results of CC calculations
obtained using GAMESS should reference the appropriate
papers, which are listed in the output of every run and in
chapter 4 of this manual.
Analytic gradients are not available, so use CCTYP only for
RUNTYP=ENERGY, TRUDGE, SURFACE, or maybe FFIELD, or request
numerical derivatives.
Generally speaking, the renormalized CC energies are obtained
at similar cost to the standard values, while completely
renormalized ones cost twice the time. For usage tips
and more information about resources on the various coupled
cluster methods, see Section 4, 'Further Information'.
CIMTYP chooses a Cluster-In-Molecule (CIM) calculation.
= NONE skip CIM computation, i.e., perform
a canonical calculation (default).
= SECIM perform a single-environment CIM (SECIM)
computation.
= DECIM perform a dual-environment CIM (DECIM)
computation.
= GSECIM perform a generalized SECIM (GSECIM)
computation. The $CIMFRG must be
included as well.
See also $CIMINP and, optionally, $CIMFRG and $CIMATM.
If CIMTYP is given, SUBMTD in $CIMINP is required. Only
RUNTYP=ENERGY and SCFTYP=RHF or ROHF work when CIMTYP is
given. See SUBMTD in $CIMINP for more details.
* * * * *
RELWFN Selects all-electron scalar relativity treatment.
See the $RELWFN input group for more information,
including nuclear derivative availability.
= NONE use the basic Schrodinger equation (default)
= LUT-IOTC local unitary transformation modification
of IOTC, due to H.Nakai, J.Seino, Y.Nakajima.
This is the fastest and most numerically
reliable scalar relativity method, so it is
preferred over RESC, DK, or IOTC.
= IOTC infinite-order two-component method of
M. Barysz and A.J. Sadlej.
= DK Douglas-Kroll transformation, available at
the 1st, 2nd, or 3rd order.
= RESC relativistic elimination of small component,
the method of T. Nakajima and K. Hirao,
available at 2nd order only.
= NESC normalised elimination of small component,
the method of K. Dyall, 2nd order only.
* * * * *
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.
For FMO, use FMOHESS instead of HESSIAN.
= FMOHESS the same as HESSIAN, for FMO runs,
supported only for RHF, R-DFT, UHF,
U-DFT, and ROHF.
= GAMMA Evaluate up to 3rd nuclear derivatives,
by finite differencing of Hessians.
See $GAMMA, and also NFFLVL in $CONTRL.
multiple geometry options:
= OPTIMIZE Optimize the molecular geometry using
analytic energy gradients. See $STATPT.
= TRUDGE Non-gradient total energy minimization.
See $TRUDGE and $TRURST.
= SADPOINT Locate saddle point (transition state).
See $STATPT.
= MEX Locate minimum energy crossing point on
the intersection seam of two potential
energy surfaces. See $MEX.
= CONICAL Locate conical intersection point on
the intersection seam of two potential
energy surfaces. See $CONICL.
= IRC Follow intrinsic reaction coordinate.
See $IRC.
= VSCF anharmonic vibrational corrections.
See $VSCF.
= DRC Follow dynamic reaction coordinate.
See $DRC.
= MD molecular dynamics trajectory, see $MD.
= GLOBOP Monte Carlo-type global optimization.
See $GLOBOP.
= OPTFMO genuine FMO geometry optimization using
nearly analytic gradient. See $OPTFMO.
= GRADEXTR Trace gradient extremal. See $GRADEX.
= SURFACE Scan linear cross sections of the
potential energy surface. See $SURF.
single geometry property options:
= COMP composite thermochemistry calculation,
including G3MP2. See $COMP input.
= G3MP2 evaluate heat of formation using the
G3(MP2,CCSD(T)) methodology. See test
example exam43.inp for more information.
= PROP Molecular properties will be calculated.
Orbital localization can be requested as
well. See $ELPOT, etc.
Converged orbitals must be input in a
$VEC input, which suffice to reproduce
the wavefunction only for simple SCF:
RHF, UHF, ROHF, or DFT counterparts.
GVB also works (CICOEF may be needed).
All other calculations must instead use
RUNTYP=ENERGY to regenerate the density
matrix.
= RAMAN computes Raman intensities, see $RAMAN.
= NACME non-adiabatic coupling matrix element
between two or more state averaged MCSCF
wavefunctions. The calculation has no
specific input group, but must use only
SCFTYP=MCSCF with CISTEP=ALDET or ORMAS.
= NMR NMR shielding tensors for closed shell
molecules by the GIAO method. See $NMR.
= EDA Perform energy decomposition analysis.
Give one of $MOROKM or $LMOEDA inputs.
= QMEFPEA QM/EFP solvent energy analysis,
see $QMEFP.
= TRANSITN Compute radiative transition moment or
spin-orbit coupling. See $TRANST.
= FFIELD applies finite electric fields, most
commonly to extract polarizabilities.
See $FFCALC.
= TDHF analytic computation of time dependent
polarizabilities. See $TDHF.
= TDHFX extended TDHF package, including nuclear
polarizability derivatives, and Raman
and Hyper-Raman spectra. See $TDHFX.
= MAKEFP creates an effective fragment potential,
for SCFTYP=RHF or ROHF only.
See $MAKEFP, $DAMP, $DAMPGS, $STONE, ...
= FMO0 performs the free state FMO calculation.
See $FMO.
* * * * * * * * * * * * * * * * * * * * * * * * * * * * *
Note that RUNTYPs which require the nuclear gradient are
GRADIENT, HESSIAN, OPTIMIZE, SADPOINT,
GLOBOP, IRC, GRADEXTR, DRC, and RAMAN
These are efficient with analytic gradients, which are
available only for certain CI or MP2 calculations, but no
CC calculations, as indicated above. See NUMGRD.
* * * * * * * * * * * * * * * * * * * * * * * * * * * * *
NUMGRD Flag to allow numerical differentiation
of the energy. Each gradient requires
the energy be computed twice (forward
and backward displacements) along each
totally symmetric modes. It is thus
recommended only for systems with just a
few symmetry unique atoms in $DATA.
The default is .FALSE.
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.
Note that you must set PARALL=.TRUE.
in $SYSTEM to test distributed memory
allocations.
= 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.
* * * * * * *
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.
* * * 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.
= PRINAXIS Cartesian coordinates will be input,
and transformed to principal axes.
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 defined by $EFRAG.
Note: the choices PRINAXIS, ZMT, ZMTMPC require input of
all atoms in the molecule. They also orient the molecule,
and then determine which atoms are unique. The
reorientation is 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: the choices PRINAXIS, ZMT, ZMTMPC require the use
of a group named $BASIS 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 $ZMAT is not given:
the internal coordinates will be those defining
the molecule in $DATA. In this case, $DATA may
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!
* * * * * * *
Pseudopotentials may be of two types: ECP (effective core
potentials) which generate nodeless valence orbitals, and
MCP (model core potentials) producing valence orbitals with
the correct radial nodal structure. At present, ECPs have
analytic nuclear gradients and Hessians, while MCPs have
analytic nuclear gradients.
PP = pseudopotential selection.
= NONE all electron calculation (default).
= READ read ECP potentials in the $ECP input.
= SBKJC use Stevens, Basch, Krauss, Jasien,
Cundari ECP potentials for all heavy
atoms (Li-Rn are available).
= HW use Hay, Wadt ECP potentials for heavy
atoms (Na-Xe are available).
= MCP use Huzinaga's Model Core Potentials.
The correct MCP potential will be chosen
to match the requested MCP valence basis
set (see $BASIS).
* * * * * * *
LOCAL = controls orbital localization.
= NONE Skip localization (default).
= BOYS Do Foster-Boys-like localization.
= RUEDNBRG Do Edmiston-Ruedenberg localization.
= POP Do Pipek-Mezey population localization.
= SVD Do single value decomposition, to project
the molecular orbitals onto atoms. This
is available only for SCFTYP=RHF, ROHF,
and MCSCF (full space or ORMAS). The
ORIENT keyword in $LOCAL is pertinent.
See the related $LOCAL input.
Localization is not available for SCFTYP=GVB.
DFTB only works with LOCAL=POP (and NONE).
* * * * * * *
ISPHER = Spherical Harmonics option
= -1 Use Cartesian basis functions to construct
symmetry-adapted linear combination (SALC)
of basis functions. The SALC space is the
linear variation space used. (default)
= 0 Use spherical harmonic functions to create
SALC functions, which are then expressed
in terms of Cartesian functions. The
contaminants are not dropped, hence this
option has EXACTLY the same variational
space as ISPHER=-1. The only benefit to
obtain from this is a population analysis
in terms of pure s,p,d,f,g functions.
= +1 Same as ISPHER=0, but the function space
is truncated to eliminate all contaminant
Cartesian functions [3S(D), 3P(F), 4S(G),
and 3D(G)] before constructing the SALC
functions. The computation corresponds
to the use of a spherical harmonic basis.
QMTTOL = linear dependence threshhold
Any functions in the SALC variational space whose
eigenvalue of the overlap matrix is below this
tolerence is considered to be linearly dependent.
Such functions are dropped from the variational
space. What is dropped is not individual basis
functions, but rather some linear combination(s)
of the entire basis set that represent the linear
dependent part of the function space. The default
is a reasonable value for most purposes, 1.0E-6.
When many diffuse functions are used, it is common
to see the program drop some combinations. On
occasion, in multi-ring molecules, we have raised
QMTTOL to 3.0E-6 to obtain SCF convergence, at the
cost of some energy.
MAXIT = Maximum number of SCF iteration cycles. This
pertains only to RHF, UHF, ROHF, or GVB runs.
See also MAXIT in $MCSCF. (default = 30)
* * * 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, see the URL
http://www.chemistry.mcmaster.ca/aimpac
DGRID = flag to add extra digits in molecular orbitals to
the log file for use by Kohout's DGrid program:
http://www2.cpfs.mpg.de/~kohout/dgrid.html
This is one of the modern alternatives to the old
AIMPAC codes, in the QTAIM/ELF arena.
(default .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. Thus all of these correspond
to the final geometry encountered during jobs such as
OPTIMIZE, SAPDOINT, IRC...
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.
* * *
NFFLVL used to determine energies and gradients away
from equilibrium structures, at the coordinates
given in $DATA. The method will use a Taylor
expansion of the potential surface around the
stationary point. See $EQGEOM, $HLOWT, $GLOWT.
This may be used with RUNTYP=ENERGY or GRADIENT.
= 2 uses only Hessian information, which gives a
reasonable energy, but not such a good gradient.
= 3 uses Hessian and 3rd nuclear derivatives in the
Taylor expansion, producing more accurate values
for the energy and for the gradient.
* * * 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 input
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.
ETOLLZ = threshold to label molecular orbitals by Lz
values. Small matrices of the Lz operator are
diagonalized for the sets of MOs whose orbital
energies are degenerate to within ETOLLZ. This
option may be used in molecules with distorted
linear symmetry for approximate labelling.
Default: 1.0d-6 for linear, 0 (disable) if not.
INTTYP selects the integral package(s) used, all of which
produce equally accurate results. This is therefore
used only for debugging purposes.
= BEST use the fastest integral code available for
any particular shell quartet (default):
s,p,L or s,p,d,L rotated axis code first.
ERIC s,p,d,f,g precursor transfer equation
code second, up to 5 units total ang. mom.
Rys quadrature for general s,p,d,f,g,L,
or for uncontracted quartets.
= ROTAXIS means don't use ERIC at all, e.g. rotated
axis codes, or else Rys quadrature.
= ERIC means don't use rotated axis codes, e.g.
ERIC code, or else Rys quadrature.
= RYSQUAD means use Rys quadrature for everything.
GRDTYP = BEST use Schlegel routines for spL gradient
blocks, and Rys quadrature for all
other gradient integrals. (default)
= RYSQUAD use Rys quadrature for all gradient
integrals. This option is only slightly
more accurate, but is rather 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). Direct
SCF will calculate to a cutoff 1.0d-10
or 5.0d-11 depending on FDIFF=.F. or .T.
ISKPRP = 0 proceed as usual
1 skip computation of some properties which
are not well parallelised. This includes
bond orders and virial theorem, and can help
parallel scalability if many CPUs are used.
Note that NPRINT=-5 disables most property
computations as well, so ISKPRP=1 has no
effect in that case. (default: 0)
MODDOS = a bit-additive option to calculate
density of states (DOS)
+ 1: calculate total DOS
+ 2: automatically set emin and emax to the whole
MO range (see DOSPAR(5))
+ 4: set the Fermi level to 0
+ 8: omit lines with no density
Default: 0
DOSPAR = an array of 5 parameters for DOS calculations
(1) minimum energy (eV)
(2) maximum energy (eV)
(3) energy grid step (eV)
(4) broadening Gaussian sigma (eV)
(5) (1) and (2) are set automatically using
MO energies padded with this value (MODDOS=2).
Default: 0,0,0,0,0
* * * 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 integrals 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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Edited by Shiro KOSEKI on Thu Mar 5 10:25:38 2020.