Multiwfn forum / How to calculate HOMO LUMO gap at MP2 level using ORCA

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

dummy@example.com (Abdullah) — Thu, 09 Dec 2021 06:50:21 +0000

Dear Professor, Thank you very much for the answer.

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

dummy@example.com (sobereva) — Wed, 08 Dec 2021 17:51:20 +0000

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

How to calculate HOMO LUMO gap at MP2 level using ORCA

dummy@example.com (Abdullah) — Wed, 08 Dec 2021 09:58:42 +0000

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?