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#1 2023-02-15 08:58:01
- liujie2022
- Member
- Registered: 2022-08-30
- Posts: 12
Electron density of RASSI states.
Dear all:
I want to obtain the α/β electron density of the ground RASSI free states or RASSI SO states. How should I set the keywords in the inputfile to this end? And can these output files be viewed by LUSCUS?
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#2 2023-02-15 11:08:09
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: Electron density of RASSI states.
For spin-free states, you can use the TRD1 keyword in RASSI (and you may want to add SUBSET too), you can then view the rassi.h5 file with Pegamoid.
You can also compute natural orbitals with the NATORB keyword and then use the *Orb files as usual.
For SO states, I think there is an (undocumented) SONORB keyword to get the SO natural orbitals, but they'll have real and imaginary components, and will be challenging to visualize.
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#3 2023-02-18 02:21:34
- liujie2022
- Member
- Registered: 2022-08-30
- Posts: 12
Re: Electron density of RASSI states.
Thanks your quik reply. I have got what I want with Pegomoid.
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