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