Multiwfn forum

Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn

You are not logged in.

#1 2025-07-22 12:25:16

larsa@kth.se
Member
Registered: 2025-07-22
Posts: 2

Exciton coupling module

Hello,
According to posts on internet, there should be a module for exciton coupling analysis (TrEsp or TDC) based on Gaussin16 wfn or cube output to be found under 'Other functions (Part 1)' (100) and then as option 13. I have downloaded the Multiwfn version from July 2025, but that particular module seems to be missing. Can it be accessed?
Thanks and best regards, Lars

Offline

#2 2025-07-22 12:34:51

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 2,037
Website

Re: Exciton coupling module

Hello,

Please check Section 4.A.9 in Multiwfn manual, this section describes how to calculate TrESP via Multiwfn.

Offline

#3 2025-07-23 08:07:21

larsa@kth.se
Member
Registered: 2025-07-22
Posts: 2

Re: Exciton coupling module

Many thanks!

Offline

Board footer

Powered by FluxBB