parse_output¶
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chemopt.interface.molpro.
parse_output
(output_path)[source]¶ Parse a molpro output file.
Parameters: output_path (str) – Returns: A dictionary with at least the keys 'structure'
and'energy'
which contains the energy in Hartree. If forces were calculated, the key'gradient'
contains the gradient in Hartree / Angstrom.Return type: dict