Multiwfn forum

Msorour

Member

Registered: 2021-07-21

Posts: 1

Generating trESP charges from Q-Chem calculation

I'm trying to generate trESP charges from Q-Chem output.

I obtain the *.fchk files using the GUI 2 keyword in Q-chem (5.3), Multiwfn handles this file very well. Yet it collapses in the step where I need to load the output files (*.log).

Any thoughts on how to go around this issue.

Thanks,
M.sorour

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,854

Website

Re: Generating trESP charges from Q-Chem calculation

Multiwfn doesn't support to load any information from .log file of Q-Chem.