Multiwfn forum

JZ

Member

Registered: 2024-03-21

Posts: 1

Issues with reading Q-Chem files

Hello!
I'm a new Multiwfn user, and I wanted to perform Hirshfeld analysis for 5 lowest excited states obtained by TDDFT. According to manual section 4.18.13, first I need to generate natural orbital files corresponding to one of the excited states, but when I tried reading the .out file (after reading the .fchk file), multiwfn just closes. For my calculations I've been using Q-Chem, so I suppose there's a problem with the format. Is there anything I can do to use Q-Chem files to analyse the excited states?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Issues with reading Q-Chem files

Currently Multiwfn doesn't support directly loading configurational coefficients from output file of Q-Chem. Please check "3 Input files" in Section 3.21.A of manual on which input file can be used.