[molpro-user] How to analyze the result of the MS-CASPT2
der Anbeter des Geistes
945129408 at qq.com
Thu Mar 15 11:49:03 CET 2018
Dear Molpro users
I have run a MS-CASPT2 calculation for 12 states. The program gave the states and the corresponding MIXING COEFFICIENTS.
For example,
1 -624.1538021 -0.0269 0.0989 0.9688 -0.0381 0.1806 0.0205 0.1231 0.0172 0.0034 0.0261
0.0164 -0.0021
For the first root, what the program shows for us?
Is the the first root consist of 93.85% the third reference state obtained by CASSCF calculation?
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