<![CDATA[Multiwfn forum / ESP grid data calculation/export crash]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=560 The most recent posts in ESP grid data calculation/export crash. Fri, 17 Sep 2021 16:29:06 +0000 FluxBB <![CDATA[Re: ESP grid data calculation/export crash]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1988#p1988

The new version worked great, thank you!

 dummy@example.com (beckstein) Fri, 17 Sep 2021 16:29:06 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1988#p1988 <![CDATA[Re: ESP grid data calculation/export crash]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1986#p1986

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

 dummy@example.com (sobereva) Thu, 16 Sep 2021 22:49:40 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1986#p1986 <![CDATA[ESP grid data calculation/export crash]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1984#p1984

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?

Grid-Data-Calc-Error-multi-WFN.png

 dummy@example.com (beckstein) Thu, 16 Sep 2021 14:45:30 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1984#p1984
Baidu
map