Multiwfn forum

beckstein

Member

Registered: 2021-09-15

Posts: 2

ESP grid data calculation/export crash

I just started using MultiWFN to run molecular surface analysis on Gaussian .fchk files to obtain mapped ESP extrema. I am also interested in getting the the grid data for the mapped ESP for comparison to Gaussian cubegen output. However, when I have tried to calculate and export the grid data of mapped ESP functions--i.e., option 13 in the Post-processing menu after running the corresponding quantitative molecular surface analysis--I get this error "forrtl: severe (157): Program Exception - access violation" and MultiWFN promptly crashes. I've attached an image of this error shown just prior to MultiWFN closing. So far, I have been unable to determine whether I am missing a step, need to change settings, etc., and I have had no issue exporting the corresponding electron density grid data. Does anyone have experience with this issue?

Last edited by beckstein (2021-09-16 15:48:58)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: ESP grid data calculation/export crash

It is a bug, I have fixed it, please download the latest version on Multiwfn website.

beckstein

Member

Registered: 2021-09-15

Posts: 2

Re: ESP grid data calculation/export crash

The new version worked great, thank you!