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Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com

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#1 2021-01-24 11:55:13

fyzan
Member
Registered: 2020-01-25
Posts: 21

Excitation energies are less than frontier orbital energies

Dear sir, the excitation energies are much less than frontier orbitals energy difference. like for excited state 1 the excitation energy is 5.0615 eV in the example file of N-phenylpyrrole.out present in Multiwfn example/excit folder but its HOMO (38)-LUMO (39) energy gap is 7.754761768 eV. How to explain these results?

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#2 2021-01-24 13:42:04

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,611
Website

Re: Excitation energies are less than frontier orbital energies

Even if the excitation is only contributed by HOMO-LUMO transition, the excitation energy and HOMO-LUMO gap are still different, because they differ with each other by excition binding energy, see Section 2 of this post: http://bbs.keinsci.com/thread-16758-1-1.html

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