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35.5 Symmetry

Symmetry cannot be used in DF-LMP2-F12 calculations. However, in 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 using the SYMMETRY directive (setting SYMMETRY,AUTO works fine).



molpro@molpro.net 2018-07-21