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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2016-04-26 06:02:00
- nesquik91
- Member
- Registered: 2016-04-14
- Posts: 8
How could I get spin-densities from CASSCF?
Dear users,
I did CASSCF calculation and also generated .grid file with &GRID_IT.
The spin density of uhf or dft could be obtained as [molcas gv -a -1.0 a.grid b.grid c.grid] but I guess casscf needs other way to gain it.
The $Project.SpdOrb.1 was also generated but I don't know how to use it with GV. (http://molcas.org/documentation/manual/node34.html)
Thank you in advance.
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#2 2016-04-26 08:58:28
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: How could I get spin-densities from CASSCF?
You can use the SpdOrb file as input for GRID_IT ("File" keyword). But since CASSCF still uses the same orbitals for alpha and beta, you'll only see anything interesting if your calculation is not a singlet...
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#3 2016-04-26 11:00:27
- nesquik91
- Member
- Registered: 2016-04-14
- Posts: 8
Re: How could I get spin-densities from CASSCF?
Thank you for the fast reply! I could successfully generate spin-density. Fortunately mine is doublet case.
Last edited by nesquik91 (2016-04-26 12:57:48)
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