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#1 2021-12-13 16:40:52
- Martin Peschel
- Member
- Registered: 2021-12-13
- Posts: 1
Visualizing Transition Densities
Hello Everyone! Is there an easy way to visualize the Transition Densities calculated with Molcas? For example by converting the files produced by the &RASSI TRD1 Keyword to .molden, .cube or .lus?
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#2 2021-12-13 17:07:06
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,204
Re: Visualizing Transition Densities
You can use the the NTOCalc keyword to calculate natural transition orbitals, or directly view the NTOs and densities from the rassi.h5 (or rasscf.h5) files with Pegamoid.
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