[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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