| 12:15:43 PM PST - Tue, Mar 3rd 2020 |
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The answers to most of your questions can be found in the reference given in the documentation (https://github.com/nwchemgit/nwchem/wiki/RT-TDDFT). Specifically, K. Lopata, N. Govind, "Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores", J. Chem. Theory Comput., 7, 1344 (2011)
1) The orbital occupations are calculated by projecting the time-dependent density onto the ground state orbitals, see equation 21 in the above referenced paper
2) This functionality is not implemented. You could try using pseudopotentials if you want to eliminate the core electrons from explicit consideration
3) There is nothing implemented that would achieve what you want
4) See above referenced paper
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