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CRYSTAL23
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pw_mit

@pw_mit
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  • BASISSET mTZVP not allowed
    pw_mitundefined pw_mit

    Hi,
    I'm trying to optimize a crystal with B97-3c with the following input:

    Gycine beta form
    CRYSTAL
    0 0 0
    4
    5.0932 6.272 5.3852 113.19
    10
    {N x y z}*10
    OPTGEOM
    FULLOPTG
    ENDOPT
    BASISSET
    mTZVP
    DFT
    B973C
    ENDDFT
    SHRINK
    0 4
    5 4 5
    ENDSCF
    

    However, it failed with message "ERROR **** CRYSTA **** KEYWORD MTZVP NOT ALLOWED".
    Although, it runs well when I remove "OPTGEOM \ FULLOPTG \ ENDOPT".

    Do I do anything wrong or is this a known issue?

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