• Multiwfn forum

    Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com

    You are not logged in.

    #2 Multiwfn and wavefunction analysis ESP grid data calculation/export crash 2021-09-16 14:45:30

    beckstein
    Replies: 2

    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

    Board footer

    Powered by FluxBB

    久久精品国产99久久香蕉