Multiwfn forum

feniil

Member

Registered: 2025-06-02

Posts: 2

DEXTER excitation energy transfer calculation

Dear all,

I am interesing in calculation of exchange mechanism of energy transfer (also known dexter type). It here (10.1021/acs.jpcc.0c06694) was shown, that dexter type of EET can be approximated with a product of MO overlaps. Is it possible to compute dexter eet using Multiwfn software?

Thank you.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,007

Website

Re: DEXTER excitation energy transfer calculation

Multiwfn is not able to calculate dexter eet, but you can use Multiwfn to evaluate product of MO overlaps.

Please check Section 4.100.15 of Multiwfn manual on how to calculate intermolecular orbital overlap.