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#1 2024-03-22 21:09:43
- rishu
- Member
- Registered: 2020-10-03
- Posts: 25
JOBID for CMS-PDFT
Hi
Just like we can store the MS-CASPT2 orbitals in JobMix file and RASSCF in JobIph file, how can we store the CMS-PDFT orbitals so as to run later for RASSI calculations?
Best,
Rishu
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#2 2024-11-10 18:24:49
- matthew-hennefarth
- Member
- From: University of Chicago
- Registered: 2024-11-10
- Posts: 5
Re: JOBID for CMS-PDFT
CMS-PDFT does not modify the orbitals. It can modify the CI vectors. You can write the new energies and final CI vectors to the JOBIPH (or wavefunction.h5 file) using the WJOB keyword.
&MCPDFT
KSDFT = T:PBE
MSPDFT
WJOBThen in RASSI, make sure you specify EJOB so that the energies are loaded in from the JOBIPH files.
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