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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2022-03-01 15:59:41
- jiang663
- Member
- Registered: 2022-03-01
- Posts: 5
About one electron density matrix in Molecular basis output
Hi,
I just have a question about the one electron density matrix output. when I try CASSCF in the &RASSCF, We can get CI coefficient for slater determinant. However, is it possible to print out the 1 electron density matrix in the Molecular orbital basis? If so what is the procedure? and is it comes from CI coefficient?
I tried the but it only output the occupation, not the density matrix
Many thanks if you reply this
Best
Jiayang Jiang
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#2 2022-03-02 10:32:29
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: About one electron density matrix in Molecular basis output
In natural MO basis, the density matrix is diagonal, and the diagonal elements are the occupation numbers.
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