• Multiwfn forum

    Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn

    You are not logged in.

    #1 Multiwfn and wavefunction analysis Using .fchk files for TrESP analysis 2024-12-02 13:54:54

    tward2
    Replies: 1

    Hi,

    The manual specifies the use of .wfn files for calculating the TrESP following electronic structure calculations using Gaussian, however, is it possible to just use .fchk files and still get meaningful results? The Multiwfn program does not reject the use of .fchk files for this calculation but wanted to check if this is permitted?

    Thanks

    Board footer

    Powered by FluxBB

    久久精品国产99久久香蕉