This keyword controls the functioning of the SCF procedure. Options are used to specify the desired behavior, alternate algorithms, and so on.
The default SCF procedure uses a combination of EDIIS[Kudin02]and CDIIS, with no damping or Fermi broadening. In Gaussian 09,SCF=Tightis the default.
TheSCF=QCoption is often helpful with difficult conversion cases. For difficult-to-converge ROHF wavefunctions, whereQCcannot be used, addUse=L506to the route section.
See reference[Schlegel91a]for a discussion of SCF convergence and stability.
DIIS
DIIScalls for andNoDIISprohibits use of Pulay’s Direct Inversion in the Iterative Subspace (DIIS) extrapolation method[Pulay82].
CDIIS
Use only CDIIS.CDIISimpliesDampas well.
Fermi
Requests temperature broadening during early iterations[Rabuck99], combined with CDIIS and damping.NoFermisuppresses Fermi broadening and is the default. By default,Fermialso impliesDampand also includes level shifting.
Damp
Turn on dynamic damping of early SCF iterations.NoDampis the default. However, damping is enabled ifSCF=FermiorSCF=CDIISis requested. Note that damping and EDIIS do not work well together.
NDamp=N
Allow dynamic damping for up toNSCF iterations (the default is 10).
QC
Calls for the use of a quadratically convergent SCF procedure[Bacskay81]. 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=QCis not available for restricted open shell (RO) calculations.
XQC
Add an extraSCF=QCstep in case the first-order SCF has not converged.
MaxConventionalCycles=N
Sets the limit on conventional SCF cycles duringSCF=XQCtoN.
PseudoDiagonalization=N
Use pseudo-diagonalization in Link 502 whenever possible, with full diagonalization only at the early cycles, at the end, and everyNthcycle in between.PDiagis a synonym for this option. This is the default for semi-empirical methods (the default isN=30).
FullDiagonalization
Forces full diagonalization in Link 502. This is the default for HF and DFT.FDiagis a synonym for this option.
SD
Does steepest descent SCF
SSD
Does scaled steepest descent SCF.
SaveKPoint
Save k-point information at the conclusion of the SCF.NoSaveKPointsays not to save this data, and it is the default except for numerical frequency calculations for whichSaveKPointis the default.
DM
Calls for use of the direct minimization SCF program[Seeger76]. It is usually inferior toSCF=QCand 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 byN*0.001 (i.e.,NmilliHartrees);Ndefaults to 100. This option disables automatic archiving.N=-1 disables level shifting;NoVShiftis equivalent to this setting.
MaxCycle=N
Changes the maximum number of SCF cycles permitted toN; the default is 128 (or 512 forSCF=DMandSCF=QC).
FullLinear
Specifies that L508 (SCF=QC,SD, orSSD) 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 inSCF=QCto 10-N. Above this, scaled steepest descent is used; above 100 times this, steepest descent is used. The default value forNis 2.
FinalIteration
FinalIterationperforms andNoFinalIterationprevents a final non-extrapolated, non-incremental iteration after an SCF using DIIS or a direct SCF has converged. The default isNoFinalIteration.
IncFock
Forces use of incremental Fock matrix formation. This is the default for direct SCF.NoIncFockprevents 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 withSCF=InCore.NoPassforces integrals to be recomputed during each in-core phase.
TightLinEq
Use tight convergence in linear equation solution throughoutSCF=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-dependent cases.VTLis a synonym forVeryTightLinEq.
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.
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=InCoreis available to force in-core storage or abort the job if not enough is available.NoInCoreprohibits 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.NoDirectis a synonym forConventional.
Conver=N
Sets the SCF convergence criterion to 10-N. SCF convergence requires both <10-NRMS change in the density matrix and <10-(N-2)maximum change in the density matrix. Note that the energy change is not used to test convergence; however, an SCF 10-NRMS density matrix change typically corresponds to a 10-2Nchange in energy in atomic units. For GVB and CASSCF calculations, SCF convergence is determined not by change in the density matrix, but rather 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. This is the default for direct SCF, and it can be turned off viaNoVarAcc.VarIntis a synonym forVarAcc, andNoVarIntis a synonym forNoVarAcc.
Tight
Use normal, tight convergence in the SCF. This is the default. Synonymous withNoSinglePoint,NoSPandTightIntegrals.
Big
Turns off optional O(N3) steps to speed up very large calculations (>5000 basis functions).
YQC
Provides a new algorithm which is useful for difficult SCF convergence cases involving very large molecules. It does steepest descent and then scaled steepest descent as inSCF=QC, but then switches to regular SCF instead of quadratic convergence, using the quadratic algorithm only if the regular SCF fails to converge.
MaxNR=N
Sets the threshold for switching to quadratic convergence inSCF=QCand to regular SCF inSCF=YQCto 10-N. The default is 10-2.
IDSymm
Symmetrize the density matrix at the first iteration to match the symmetry of the molecule (“initial density symmetrize”).NoIDSymmis the default.
DSymm
Symmetrize the density matrix at every SCF iteration to match the symmetry of the molecule (“density symmetrize”).NoDSymmis the default.DSymmimpliesIDSymm.
NoSymm
Requests that all orbital symmetry constraints be lifted. It is synonymous withGuess=NoSymmandSymm=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.FSymmis a synonym forFockSymm.
Save
Save the wavefunction on the checkpoint file every iteration, so the SCF can be restarted. This is the default for direct SCF.NoSavesuppresses saving the wavefunction.
Restart
Restart the SCF from the checkpoint file.SCF=DMcannot be restarted.SCF=Restartskips steps which are not necessary when restarting an SCF calculation, but which are necessary when reading in a guess from a calculation with a different basis set or at a different geometry. In contrast, if you want to start a new SCF using the restart information from a calculation with a different geometry and/or a different basis set, useGuess=Restart.
Last update: 17 February 2016