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#1 2021-09-16 14:45:30
- 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)
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#3 2021-09-17 16:29:06
- beckstein
- Member
- Registered: 2021-09-15
- Posts: 2
Re: ESP grid data calculation/export crash
The new version worked great, thank you!
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