| Startseite |
SCFTYP=keyword
| Keyword | Description |
| RHF | Closed-shell, restricted Hartree-Fock wavefunction |
| ROHF | Open-shell, restricted Hartree-Fock wavefunctions |
| UHF | Open-shell, unrestricted Hartree-Fock wavefunctions |
| GVB | Generalized valence bond wavefunctions; needs input in $SCF group |
| MCSCF | Multiple configuration SCF wavefunctions; requires input in $DRT group |
If Moeller-Plesset perturbation theory treatment of electron correlation is desired, the keyword MPLEVEL=2 or 4 must be added. MP2 gradients are available only for RHF; single point MP2 is available for RHF, ROHF, UHF and MCSCF.
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