The PyPES library is a python-based library of high quality semi-global potential energy surfaces for 50 molecules, each containing 3-6 atoms.

The PyPES code enables the generation of energy derivatives to 6th order about any point on the potential energy surface in a range of common coordinate systems, including curvilinear internal, Cartesian and normal mode coordinates.

For portability, FORTRAN, C, MATLAB and Mathematica wrappers are provided to interface with PyPES, reading in PyPES-generated Cartesian and normal mode derivative data via a text interface.

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Registered

2015-06-02
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