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#1 2018-03-26 06:34:06
- dpvalverde
- Member
- Registered: 2018-02-25
- Posts: 5
Loprop with SA-CASSCF
Dear Molcas Forum,
I would like to compute the charge distribution of any electronic excited state using the Loprop module. Mulliken charges are printed by default. I tried to use the Loprop module together with a SA-CASSCF, but it did not work in my case. At the manual I only saw examples for CASSCF applied to the ground state, without state average. Then, Is it possible to calculate the charge in a specific state using Loprop and SA-CASSCF in the Molcas ?
I can obtain these charges using the ESPF module, but in a closed shell system the sum of charges is not zero. Furthermore, I found that the charges values are relatively high.
Best Regards,
Danillo Valverde
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#2 2018-03-26 08:23:14
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Loprop with SA-CASSCF
Apparently it does not support SA-CASSCF out of the box, but you can maybe use the USERDENSITY keyword to provide the density matrix of the state of interest.
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#3 2018-03-26 08:33:20
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Loprop with SA-CASSCF
Actually, if you use the NOFIELD keyword, LoProp will work with a SA-CASSCF wavefunction (for the state selected with RLXROOT). And if you use an ANO basis set, a LoProp population analysis will be done and printed already within the RASSCF program.
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#4 2018-03-27 02:35:56
- dpvalverde
- Member
- Registered: 2018-02-25
- Posts: 5
Re: Loprop with SA-CASSCF
Dear Ignacio, thank you for attention. Loprop module and SA-CASSCF worked when I add the NOFIELD keyword. Now, I have two questions:
1ª) Using Loprop with keyword NOFIELD and adding the XFIELD keyword in Gateway with an external charge background. Will molecule's charge change in relation to the isolated system (no external field)?
2ª) How could I generate the density matrix of a specific state to use the USERDENSITY keyword in Loprop? Is it in the output file or is there another file?
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#5 2018-03-27 12:47:46
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Loprop with SA-CASSCF
1ª) Using Loprop with keyword NOFIELD and adding the XFIELD keyword in Gateway with an external charge background. Will molecule's charge change in relation to the isolated system (no external field)?
Probably yes. I believe the NOFIELD keyword just means that there will be no external field added by LoProp. But try it.
2ª) How could I generate the density matrix of a specific state to use the USERDENSITY keyword in Loprop? Is it in the output file or is there another file?
I don't think there's an easy way. The density matrix is stored in the JOBIPH or rasscf.h5 file, but you should probably write your own tool to transform it to AO basis, which is probably what LoProp expects. That's assuming LoProp works as advertised.
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