18.6 Symmetry

Symmetry cannot be used in the local DF-LMP2-F12 and DF-LCCSD(T)-F12 calculations. However, in canonical MP2-F12, DF-MP2-F12, DF-RMP2-F12, CCSD(T)-F12 and UCCSD(T)-F12 calculations Abelian symmetry can be used as usual; in these cases the preceding DF-MP2-F12 calculations will be automatically performed without symmetry, and the integrals that are necessary for subsequent CCSD-F12 or UCCSD-F12 calculations will be transformed to the symmetry adapted basis. This is fully automatic and transparent to the user. Note, however, that the prefix DF- turns off symmetry automatically, and if you want to use symmetry in the HF calculations preceding the DF-MP2-F12 or DF-MP2-F12 calculations the symmetry elements (or AUTO) must be specified either in the geometry block, or on a SYMMETRY directive preceding the geometry block.

molpro@molpro.net 2019-03-22