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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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