Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach
We develop a new general code to automatically derive exact analytical kinetic energy operators in terms of polyspherical coordinates. Computer procedures based on symbolic calculations are implemented. Sets of orthogonal or non-orthogonal vectors are used to parametrize the molecular systems in spa...
Gespeichert in:
| Hauptverfasser: | , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
17 January 2012
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| In: |
The journal of chemical physics
Year: 2012, Jahrgang: 136, Heft: 3 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.3675163 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1063/1.3675163 Verlag, Volltext: https://aip.scitation.org/doi/10.1063/1.3675163 
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| Verfasserangaben: | Mamadou Ndong, Loïc Joubert-Doriol, Hans-Dieter Meyer, André Nauts, Fabien Gatti, and David Lauvergnat |
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| 245 | 1 | 0 | |a Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach |c Mamadou Ndong, Loïc Joubert-Doriol, Hans-Dieter Meyer, André Nauts, Fabien Gatti, and David Lauvergnat |
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| 520 | |a We develop a new general code to automatically derive exact analytical kinetic energy operators in terms of polyspherical coordinates. Computer procedures based on symbolic calculations are implemented. Sets of orthogonal or non-orthogonal vectors are used to parametrize the molecular systems in space. For each set of vectors, and whatever the size of the system, the exact analytical kinetic energy operator (including the overall rotation and the Coriolis coupling) can be derived by the program. The correctness of the implementation is tested for different sets of vectors and for several systems of various sizes. | ||
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