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    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

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    Pages: 1

    #1 Re: Multiwfn and wavefunction analysis ? Using MOs/NOs in Gaussian checkpoint as initial guess for Molpro ? 2022-03-06 14:03:01

    alpetto

    Dear Tian,
    OK, thanks.
    Best,
    Alessandro

    #2 Multiwfn and wavefunction analysis ? Using MOs/NOs in Gaussian checkpoint as initial guess for Molpro ? 2022-03-04 11:15:19

    alpetto
    Replies: 2

    Hello,
    I used your excellent script to convert MOs/NOs in a Gaussian checkpoint into a ORCA gbw file.

    Is there a way to convert the MOs/NOs in a Gaussian checkpoint file into a file that can be read as initial guess by Molpro?

    Thank you
    Best Regards,
    Alessandro

    Pages: 1

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