| 4:07:49 AM PST - Mon, Mar 2nd 2020 |
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I am seeking advice in relation to real-time time-dependent DFT calculations:
1) Where can I find a description of how the molecular orbital occupations, printed via the PRINT moocc option (mentioned in https://github.com/nwchemgit/nwchem/wiki/RT-TDDFT#print----selecting-time-dependent-quanti...), are computed (other than looking at the source code)? I guess they are the modulus squared of the overlaps between an occupied Kohn-Sham eigenstate at time t=0 and the same eigenstate at time t.
2) Is it possible to perform the real-time TDDFT simulation while keeping the atomic cores clamped to their t=0 positions?
3) I am interested in computing the time-dependent scalar products (or at least their squares) between (a) the time-dependent state at time t and (b) linear-response TDDFT states computed at t=0. Is there a way to perform such a calculation?
4) Is there any particular reference where I can read more about how RT-TDDFT is implemented in NWChem?
Thank you very much for your help.
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