Multistate and Pt2Orb files

Posted by Ignacio Fernández Galván on October 21, 2011 at 10:20:00:

When a MS-CASPT2 calculation is performed, do the Pt2Orb files contain occupations for the single-state or the multi-state states?

If it's the single-state, is there a way to get the occupations for the mixed states? According to the documentation and the output, the mixed states are written to JOBMIX, but how can I read them from there? I tried using the unsupported job2asc utility, but it fails with JOBMIX. Would using the OrbOnly keyword in RASSCF work on the JOBMIX file?

If I compute a linear combination of the single-state occupations according to the mixing coefficients (squared?) given by MS-CASPT2, would that mean anything at all?

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: When a MS-CASPT2 calculation is performed, do the Pt2Orb files contain occupations for the single-state or the multi-state states? : If it's the single-state, is there a way to get the occupations for the mixed states? According to the documentation and the output, the mixed states are written to JOBMIX, but how can I read them from there? I tried using the unsupported job2asc utility, but it fails with JOBMIX. Would using the OrbOnly keyword in RASSCF work on the JOBMIX file? : If I compute a linear combination of the single-state occupations according to the mixing coefficients (squared?) given by MS-CASPT2, would that mean anything at all?

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