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When using molecular symmetry in PyFrag one can compute the orbital interaction energy per symmetry irrep (e.g. for C(S) symmetry the total orbital interaction can be decomposed into components of the A' and A'' irreps (AA and AAA in AMS)). However, this symmetry decomposition is currently not standard printed in the PyFrag output summary textfile (only the total orbital interaction at each point). To get these symmetry decomposed energy terms, you now need to substract this data from all individual fragment analysis files (e.g. with grep).
Would it be possible that the symmetry decomposition of the orbital interaction energy is standard printed in the output textfile?
The text was updated successfully, but these errors were encountered:
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Printing orbital interaction components per symmetry irrep in de output
Printing orbital interaction components per symmetry irrep in output
Sep 5, 2023
When using molecular symmetry in PyFrag one can compute the orbital interaction energy per symmetry irrep (e.g. for C(S) symmetry the total orbital interaction can be decomposed into components of the A' and A'' irreps (AA and AAA in AMS)). However, this symmetry decomposition is currently not standard printed in the PyFrag output summary textfile (only the total orbital interaction at each point). To get these symmetry decomposed energy terms, you now need to substract this data from all individual fragment analysis files (e.g. with grep).
Would it be possible that the symmetry decomposition of the orbital interaction energy is standard printed in the output textfile?
The text was updated successfully, but these errors were encountered: