Extract Orca#
This function extracts transition densities and dipole moment from an orca calculation output.
extract a molecule from an orca output |
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extracts all the TDDFT information from an orca output file and adds it to a molecule |
This function extracts transition densities and dipole moment from an orca calculation output.
extract a molecule from an orca output |
|
extracts all the TDDFT information from an orca output file and adds it to a molecule |