[Columbus] Molecular orbital energies

[Felix Plasser]

Dear Yincheng,

Just an additional comment on this. The thing that's slightly tricky about MCSCF is that the interpretation of the orbital energies is more involved than for standard SCF jobs.

In most cases, when discussing MCSCF, we talk about natural orbitals (NOs). NOs have occupations, because we diagonalised the density matrix. But NOs don't have energies.

If you want MO energies, then you have to diagonalise the Fock matrix. This will give you some indication about where the orbitals are. But you should realise that there is no such thing as Koopmans theorem for MCSCF. Therefore, it is not so common to report orbital energies, because they don't actually have a physical meaning.

Best

Felix

On 23/03/2025 16:39, Hans Lischka via Columbus wrote:

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Dear Yincheng, Look into the file mcscfls, there you will find the orbital energies of the mcscf calculation. Best regards, Hans On 3/22/2025 6: 11 AM, Yicheng Zhu via Columbus wrote: Dear Columbus Admins: Is there a way for me to obtain molecular
Dear Yincheng,
Look into the file mcscfls, there you will find the orbital energies of the mcscf calculation.
Best regards, Hans

On 3/22/2025 6:11 AM, Yicheng Zhu via Columbus wrote:

Dear Columbus Admins:
Is there a way for me to obtain molecular orbital energies from running MCSCF calculations? If so, which file should I look into?
Best,
Yicheng
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