18.2 Reference functions

The MP2-F12, CCSD-F12, and UCCSD-F12 methods must use conventional (non-density fitted) spin-restricted Hartree-Fock reference functions (HF or RHF). DF-HF cannot be used for these methods. This restriction is necessary to ensure that the Fock matrix is diagonal and consistent with the integrals used in these methods. For DF-MP2-F12, DF-LMP2-F12, and DF-RMP2-F12 either HF or DF-HF reference functions can be used.

molpro@molpro.net 2018-12-16