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    #1 2021-01-30 05:57:25

    Abdullah
    Member
    Registered: 2021-01-28
    Posts: 31

    AuxJK basis functions in ORCA

    Hi, I have created ORCA input from Multiwfn with these keywords:
    ! DLPNO-CCSD(T) normalPNO RIJK cc-pVTZ cc-pVTZ/JK cc-pVTZ/C tightSCF noautostart miniprint nopop

    I get the following error for AuxJK basis functions not available. Is there any way to use RIJK approximations if auxiliary basis functions are not available for the atom?
    There are no AuxJK  basis functions on atom number  10 (Li)

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    #2 2021-01-30 09:29:23

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

    Re: AuxJK basis functions in ORCA

    Use this instead:
    ! DLPNO-CCSD(T) normalPNO RIJK def2-TZVPP def2/JK def2-TZVPP/C tightSCF noautostart miniprint nopop

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    #3 2021-01-30 10:11:02

    Abdullah
    Member
    Registered: 2021-01-28
    Posts: 31

    Re: AuxJK basis functions in ORCA

    Thanks Professor, can we modify built-in list of Multiwfn ORCA input templates?

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    #4 2021-01-30 10:27:12

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

    Re: AuxJK basis functions in ORCA

    Please manually replace the keywords in the .inp file generated by Multiwfn

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    #5 2021-01-30 11:29:00

    Abdullah
    Member
    Registered: 2021-01-28
    Posts: 31

    Re: AuxJK basis functions in ORCA

    ok sir thanks

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