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BASISSET mTZVP not allowed

Scheduled Pinned Locked Moved Basis Sets
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  • pw_mitundefined Offline
    pw_mitundefined Offline
    pw_mit
    wrote last edited by pw_mit
    #1

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

    Glycine 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".

    It seems that 'BASISSET' was not parsed properly.
    Do I do anything wrong? Or has anyone seen this issue before?

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    • pw_mitundefined Offline
      pw_mitundefined Offline
      pw_mit
      wrote last edited by
      #2

      I'm wondering if it could be related to something wrong I did in building? Because at mean time I also have parallel running issue. Although I hope to solve this input file parse issue first.

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