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#1 2024-08-21 21:28:19
- soumi_molcas
- Member
- Registered: 2023-11-17
- Posts: 1
SingleAniso for CASPT2 states
Dear OM developers and users,
I am trying to perform the single_aniso module for a set of spin-orbit states obtained from a RASSI calculation on CASPT2 states. How should I specify the RASSI states corresponding to the CASPT2 calculations and not those corresponding to the RASSCF calculations? When I am trying, it is always taking the RASSI states corresponding to the RASSCF states and also the corresponding matrix elements of angular momentum? Any help would be much appreciated!
Thanks!
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#2 2024-08-22 08:15:00
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: SingleAniso for CASPT2 states
If you copy the *.JobMix or *.caspt2.h5 files as JOB001, JOB002, etc., RASSI will use those. If you use *.JobMix file, you'll need the EJOB keyword.
Note, however, that this does not make use of the first-order perturbed wave function, only the reference wave function and the second-order energy. If your CASPT2 is not of a multistate variant, most (all?) operator matrix elements will be identical to CASSCF.
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