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Alexanderundefined

Alexander

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  • pob-TZVP-rev2 library error
    Alexanderundefined Alexander

    CsSrI3_Pm3m_BASISINPUT.out CsSrI3_Pm3m_BASISLIBRARY.out

    I encountered an error with basis set library. Pseudopotential from internal library for iodine contains one extra line:
    P4 TMS 0.0000000 0.0000000 0 0.0000000 0.0000000 0
    which probably makes geometry optimization fail.

    Maybe there is a way to fix or somehow modify internal basis set library? Really would like to keep my inputs short.

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