[molpro-user] Can MS-CASPT2 mix states with different irreducible representation
der Anbeter des Geistes
945129408 at qq.com
Thu Oct 12 14:42:20 CEST 2017
Dear Molpro users
My name is Chongyang Zhao. A postdoctoral in Tsinghua university. The SA-CASSCF shows very close energies of states with different irreducible representation (for example, B1 state and B2 state, only 0.6kcal/mol). Can the molpro run the MS-CASPT2 mixing the B1 state and B2 state.
I saw the manual, it seams that the MS-CASPT2 can mix many states under same irreducible representation.
thanks for your answer!
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