[molpro-user] How to run MS-MR-CASPT2 by mixing two different irreduicible representation
der Anbeter des Geistes
945129408 at qq.com
Tue Sep 26 09:12:47 CEST 2017
Dear Molpro user'sI want to try a MS-MR-CASPT2 with two states with different irreduicible representation, however, the program seems to mixing a ground and a excited state of symmetry 1 (in the output, the programe suggest that "RESULTS FOR STATE 2.1").
In fact, I want to mix 1.1 state and 1.2 state. The molecule has C2v symmetry.
The output file in the appendix.
this is my input"
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