Quote:Nazarov Jul 11th 8:49 pmYes, this is the exactly the next thing I'd like to better understand.
What is xc hfexch ? Is it DFT with Optimized Effective Potential or, equivalently, EXX ?
Then it is not HF (HF is not DFT), which leads me to the original question of how to run HF with fractional occupations.
Setting
xc hfexch
gives you the same exact Hamiltonian as in a Hartree-Fock method.
Using fractional occupation in HF has not the same theoretical footing as in DFT, of course.
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