How to calculate HOMO LUMO gap at MP2 level using ORCA

Abdullah · 2021-12-08 09:58:42

Hi, from MP2 calculation output file I only get HOMO LUMO orbital energies at SCF density. Is this possible to get orbital energies and HOMO LUMO gap at MP2 level in ORCA?

sobereva · 2021-12-08 17:51:20

It is impossible. MP2 is a post-HF method, which is beyond single-electron approximation and orbital energies cannot be obtained.

Abdullah · 2021-12-09 06:50:21

Dear Professor, Thank you very much for the answer.

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#1 2021-12-08 09:58:42

How to calculate HOMO LUMO gap at MP2 level using ORCA

#2 2021-12-08 17:51:20

Re: How to calculate HOMO LUMO gap at MP2 level using ORCA

#3 2021-12-09 06:50:21

Re: How to calculate HOMO LUMO gap at MP2 level using ORCA

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