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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 2023-03-01 07:12:32

    venkat7519
    Member
    Registered: 2023-02-04
    Posts: 3

    complete basis set calculations

    Is there any program to compute the complete basis set (CBS) energy ?

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    #2 2023-03-01 07:24:47

    sobereva
    Tian Lu (Multiwfn developer)
    From: Beijing
    Registered: 2017-09-11
    Posts: 1,468
    Website

    Re: complete basis set calculations

    If you are a Gaussian user, you can use my code quickCBS (http://www.shanxitv.org/soft/quickCBS/) to facilitate performing CBS extrapolation.

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    #3 2023-03-01 07:45:54

    venkat7519
    Member
    Registered: 2023-02-04
    Posts: 3

    Re: complete basis set calculations

    Thank you for the quick reply. But the code is not working for G16. Is there any way to change the alpha and beta parameters?

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    #4 2023-03-01 10:37:38

    sobereva
    Tian Lu (Multiwfn developer)
    From: Beijing
    Registered: 2017-09-11
    Posts: 1,468
    Website

    Re: complete basis set calculations

    quickCBS just yields Gaussian input files, rather than directly invoking Gaussian, therefore there is no incompatibility problem.

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