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The HOMO LUMO calculation equation need to confirm #44
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Hi, I'm a Psi developer. The correct code is the second piece you posted (for a closed-shell system). If there are 5 alpha electrons, then they are numbered 0, 1, 2, 3, 4, so you need 5 - 1 to get the highest occupied molecular orbital. |
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Hi I am using the HOMO, LUMO function, but I found the conflicts online.
HOMO = scf_wfn.epsilon_a_subset('AO', 'ALL').np[scf_wfn.nalpha()]
LUMO = scf_wfn.epsilon_a_subset('AO', 'ALL').np[scf_wfn.nalpha() + 1]
I want to know which one is correct? Thanks!
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