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#1 2018-06-18 13:18:46
- researcher
- Member
- Registered: 2018-06-01
- Posts: 5
Spin Density fom MS-PT2 JobMix files
Dear Molcas users
.For triplet states a RASSCF calculation produces SpdOrb files which can be used by grid_it to plot spin densities of various states ( useful to distinguish n-pi* and pi-pi* states). A MSPT2 or XMSPT2 calculation produces states which can be different from RASSCF states
Is it possible to plot a spin density grid of specific ms-pt2 states from a JobMix file ?
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#2 2018-06-18 15:04:28
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,202
Re: Spin Density fom MS-PT2 JobMix files
You can try running RASSCF with the OrbOnly keyword, linking your JobMix file as JOBIPH.
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