CFOUR_ORBITALS

Specifies the type of molecular orbitals used in post-HF calculations. STANDARD (=0) requests usage of the orbitals (from a corresponding HF-SCF calculation) without any modification. These are in the case of RHF/UHF the usual canonical HF orbitals and in the case of ROHF calculations the standard ROHF-orbitals with equal spatial parts for both the \(\alpha\) and the \(\beta\) spin orbitals. SEMICANONICAL (=1) forces in ROHF type calculations a transformation to so-called semicanonical orbitals which diagonalize the occupied-occupied and virtual-virtual blocks of the usual Fock-matrices. The use of semicanonical orbitals is, for example, required for ROHF-CCSD(T) calculations and for those calculations also automatically set. LOCAL requests a localization of the HF orbitals and this is currently done according to the Pipek-Mezey localization criterion. Note that it is strongly recommended not to use this keyword unless you know what are you doing. Default: STANDARD except for ROHF-CCSD(T) and ROHF-MP4 calculations for which SEMICANONICAL is the default.

• Type: string

• Possible Values: STANDARD, SEMICANONICAL

• Default: STANDARD