The PyPES library of high quality semi-global potential energy surfaces
© 2015 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 36(2015), 29 vom: 05. Nov., Seite 2200-7 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
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2015
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Cartesian derivatives analytic potential energy surface coordinate transformation force field internal coordinates normal mode |
| Zusammenfassung: | © 2015 Wiley Periodicals, Inc. 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 |
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| Beschreibung: | Date Completed 22.12.2015 Date Revised 30.09.2015 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24192 |