stage2_helper failed when molecule contained atom 'Cl' or 'Br'

cdsgroup / resp

A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4

BSD 3-Clause "New" or "Revised" License

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stage2_helper failed when molecule contained atom 'Cl' or 'Br' #16

Open kexul opened 4 years ago

kexul commented 4 years ago

See http://www.psicode.org/psi4manual/master/_modules/psi4/driver/qcdb/parker.html, only

    'C': 4,
    'N': 3,
    'O': 2,
    'F': 1,
    'P': 3,
    'S': 2,

was allowed.

alenaizan commented 4 years ago

It looks like the script for identifying the bond only works for the stated atoms. This can potentially be improved but in the meantime you can manually specify the atoms that you fix in the second stage fitting. See example1.py and example4.py for the proper syntax.