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?
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?