title: The PyPES library of high quality semi-global potential energy surfaces.
abstract: In this article, we present a Python-based library of high quality semi-global potential energy surfaces for 50 polyatomic molecules with up to six atoms. We anticipate that these surfaces will find widespread application in the testing of new potential energy surface construction algorithms and nuclear ro-vibrational structure theories. To this end, we provide the ability to generate the energy derivatives required for Taylor series expansions to sixth order about any point on the potential energy surface in a range of common coordinate systems, including curvilinear internal, Cartesian, and normal mode coordinates. The PyPES package, along with FORTRAN, C, MATLAB and Mathematica wrappers, is available at http://sourceforge.net/projects/pypes-lib.
authors.affiliation: Department of Chemistry, University of Canterbury, Christchurch, New Zealand.
authors.forename: Marat
authors.initials: M
authors.lastname: Sibaev
authors.affiliation: Department of Chemistry, University of Canterbury, Christchurch, New Zealand.
authors.forename: Deborah L
authors.initials: DL
authors.lastname: Crittenden
keywords: Cartesian derivatives; analytic potential energy surface; coordinate transformation; force field; internal coordinates; normal mode