PyPES Extensible Library

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Last Update: 2017-03-20

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The extensible PyPES library is based upon the PyPES library of high quality semi-global potential energy surfaces, http://pypes-lib.sourceforge.net

Additionally, the extensible PyPES library provides the ability to construct force field expansions in curvilinear internal coordinates using ab initio data obtained from the GAMESS suite of quantum chemical software.

These force fields may then be transformed into rectilinear normal mode coordinates for calculating anharmonic vibrational frequencies using the PyVCI program package, http://pyvci.sourceforge.net

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2016-02-19

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