SCF

  • Description
  • Options

Description

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, SCF=Tight is the default.

The SCF=QC option is often helpful with difficult conversion cases. For difficult-to-converge ROHF wavefunctions, where QC cannot be used, add Use=L506 to the route section.

See reference [Schlegel91a] for a discussion of SCF convergence and stability.

  • Description
  • Options
More

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 16, SCF=Tight is the default.

The SCF=QC option is often helpful with difficult conversion cases. For difficult-to-converge ROHF wavefunctions, where QC cannot be used, add Use=L506 to the route section.

See reference [Schlegel91a] for a discussion of SCF convergence and stability.

Last updated on: 05 January 2017. [G16 Rev. C.01]