Gaussian 03 Online Manual
Last
update: 2 October 2006
SCF
This keyword controls the functioning of the SCF procedure. Options are used to specify the desired behavior, alternate algorithms, and so on. Click here for more information on maximizing performance in the SCF for different problems.
Single point direct SCF calculations are run with modest convergence criteria automatically in the interest of speed. The default for this case is sufficient for 0.1 kcal mole-1 accuracy in the SCF energy and 3 decimal places in the density matrix-sufficient for population analysis, electrostatic potential derived charges, and the like. SCF=Tight requests full convergence for this case.
SCF and DFT single point energy calculations involving basis sets which include diffuse functions should always use the SCF=Tight keyword to request tight SCF convergence criteria.
At the other extreme, sometimes it is useful to start off optimizations with less accurate integral, SCF, and CPHF cutoffs and convergence criteria and then to enable the more accurate and expensive limits only when the geometry has stabilized. The Sleazy option reduces all of these cutoff values. It also turns off archiving.
The default SCF procedure uses a combination of EDIIS [559] and CDIIS, with no damping or Fermi broadening.
Single point energy calculations involving basis sets which include diffuse functions should always use the SCF=Tight keyword to request tight SCF convergence criteria.
See reference [560] for a discussion of SCF convergence and stability.
ALGORITHM SELECTION OPTIONS
DIIS
DIIS calls for and NoDIIS prohibits
use of Pulay's Direct Inversion in the Iterative Subspace extrapolation method
[561].
CDIIS
Use only CDIIS. CDIIS
implies Damp as well.
Fermi
Requests temperature broadening
during early iterations [562], combined with CDIIS
and damping. NoFermi suppresses Fermi broadening and is the default. Fermi
implies Damp as well by default, and also include level shifting.
Damp
Turn on dynamic damping of early SCF iterations. NoDamp is the default.
However, damping is enabled if SCF=Fermi or SCF=CDIIS is requested.
Note that damping and EDIIS do not work well together.
NDamp=N
Allow dynamic damping for up to N SCF iterations (the default is 10).
QC
Calls for the use of a quadratically convergent SCF procedure [563].
By default this involves linear searches when far from convergence and Newton-Raphson
steps when close (unless the energy goes up). This method is slower than regular
SCF with DIIS extrapolation but is more reliable. SCF=QC is not available
for restricted open shell (RO) calculations.
XQC
Add an extra
SCF=QC step in case first-order SCF has not converged.
MaxConventionalCycles=N
Sets the limit on conventional SCF cycles during SCF=XQC to N.
SD
Does steepest descent SCF.
SSD
Does scaled
steepest descent SCF.
DM
Calls for use of the direct minimization
SCF program [564]. It is usually inferior to SCF=QC
and retained for backwards compatibility and as a last resort. Available only
for RHF closed shell and UHF open shell calculations.
VShift[=N]
Shift orbital energies by N*0.001 (i.e., N millihartrees); N
defaults to 100. This option disables automatic archiving. N=-1 disables
level shifting; NoVShift is equivalent to this setting.
MaxCycle=N
Changes the maximum number of SCF cycles permitted to N; the default is
64 (or 512 for SCF=DM and SCF=QC). Note that with DIIS turned on,
memory requirements increase with increasing maximum number of cycles.
FullLinear
Specifies that L508 (SCF=QC, SD, or SSD) should do full linear
searches at each iteration. By default, a full minimization is done only if the
initial microiteration caused the energy to go up.
MaxRot=N
Set the maximum rotation gradient for a Newton-Raphson step in SCF=QC to
10-N. Above this, scaled steepest descent is used, above 100 times
this, steepest descent is used. The default value for N is 2.
FinalIteration
FinalIteration performs and NoFinalIteration prevents a final non-extrapolated,
non-incremental iteration after an SCF using DIIS or a direct SCF has converged.
The default is NoFinalIteration.
IncFock
Forces use of
incremental Fock matrix formation. This is the default for direct SCF. NoIncFock
prevents the use of incremental Fock matrix formation, and it is the default for
conventional SCF.
Pass
For in-core calculations, saves the integrals
on disk as well, to avoid recomputing them in Link 1002. Only useful for frequency
jobs in conjunction with SCF=InCore. NoPass forces integrals to
be recomputed during each in-core phase.
TightLinEq
Use tight
convergence in linear equation solution throughout SCF=QC. By default,
the convergence criterion is tightened up as the rotation gradient is reduced.
VeryTightLinEq
Use even tighter convergence in the linear equation solutions (microiterations)
throughout the QCSCF. This option is sometimes needed for nearly linearly-dependant
cases. VTL is a synonym for VeryTightLinEq.
INTEGRAL STORAGE OPTIONS
Direct
Requests a direct SCF calculation, in which the
two-electron integrals are recomputed as needed. This is the default SCF procedure
in Gaussian. This is possible for all available methods, except for MCSCF
second derivatives and anything using complex orbitals. Note that for single-point
direct SCF calculations, a loose convergence criterion (10-4) is used
in the interest of speed.
InCore
Insists that the SCF be performed
storing the full integral list in memory. This is done automatically in a direct
SCF calculation if sufficient memory is available. SCF=InCore is available
to force in-core storage or abort the job if not enough is available. NoInCore
prohibits the use of the in-core procedure, for both the SCF and CPHF.
Conventional
The two-electron integrals are stored on disk and read-in each SCF iteration.
NoDirect is a synonym for Conventional.
Conver=N
Sets the SCF convergence criterion to 10-N. This is a density-based
convergence criterion except for GVB and CASSCF, for which it is in terms of the
orbital change and energy change, respectively.
VarAcc
Use modest
integral accuracy early in direct SCF, switching to full accuracy later on. The
default for direct SCF, can be turned off via NoVarAcc. VarInt is
a synonym for VarAcc, and NoVarInt is a synonym for NoVarAcc.
Tight
Use normal, tight convergence in the SCF. The default for everything except CASSCF
and direct SCF single points. Synonymous with NoSinglePoint, NoSP,
NoSleazy and TightIntegrals.
SinglePoint
Requests
the loose SCF convergence criteria appropriate for single points; equivalent to
SCF=(Conv=4,VarInt,NoFinal,Direct). The default for single point CASSCF
or direct SCF. Can be abbreviated SP. Sleazy is a synonym for SinglePoint.
VerySleazy
Reduce cutoffs even further; uses Int=CoarseGrid
and single-point integral accuracy during iterations, followed by a single iteration
with the usual single point grid (MediumGrid). Not recommended for production
quality calculations.
SYMMETRY-RELATED OPTIONS
IDSymm
Symmetrize the density matrix at the first iteration to match the symmetry of
the molecule ("initial density symmetrize"). NoIDSymm is the default.
DSymm
Symmetrize the density matrix at every SCF iteration to match the symmetry of
the molecule ("density symmetrize"). NoDSymm is the default. DSymm
implies IDSymm.
NoSymm
Requests that all orbital symmetry
constraints be lifted. It is synonymous with Guess=NoSymm and Symm=NoSCF.
Symm
Retain all symmetry constraints: make the number of occupied
orbitals of each symmetry type (abelian irreducible representation) match that
of the initial guess. Use this option to retain a specific state of the wavefunction
throughout the calculation. It is the default only for GVB calculations.
IntRep
Calls for the SCF procedure to account for integral symmetry by replicating the
integrals using the symmetry operations. Allows use of a short integral list even
if the wavefunction does not have the full molecular symmetry. Available for L502
(the default for RHF, ROHF and UHF) and L508 (SCF=QC).
FockSymm
Calls for the SCF procedure to account for integral symmetry (use of the "petite"
integral list) by symmetrizing the Fock matrices. This is the default. FSymm
is a synonym for FockSymm
RESTART-RELATED OPTIONS
Save
Save the wavefunction on the checkpoint file every iteration, so the SCF can be
restarted. This is the default for direct SCF. NoSave suppresses saving
the wavefunction.
Restart
Restart the SCF from the checkpoint
file. SCF=DM cannot be restarted.