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Py-optking

Jul 20, 2023

Python version of the PSI4 geometry optimization program by R.A. King

optking also known as pyoptking is a rewrite of the c++ optking module in psi4.This rewrite was undertaken to enable future development and for use with recent interoperability efforts e.g. MolSSI QCArchive and QCDB. optking is focused on optimization of molecular geometries finding minima, transition states, and reaction paths. Current work is focused especially on expanding the reaction path methods.

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