OPT2TRAJ

Extract geometries from a QCHEM output file and write to an xyz-trajectory

Extracts geometries from a QCHEM output file, using the keyphrase "Standard Nuclear Orientation" and saves each instance it finds as as the frame of a trajectory in the XYZ file format.

Usage:

opt2traj.py -f <QCHEM-output-file> [-o <trajectory-output-name>]