Nonadiabatic NO expansions for the ground state wave function of H 2
In this article, direct calculations of nonadiabatic NO expansions for the ground‐state wave function of H 2+ are given, as predicted by Bishop and Cheung. Two methods are presented, i.e., an analogon to the Ahlrichs/Driessler procedure and a gradient method, both originally developed to calculate n...
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| Veröffentlicht in: | International journal of quantum chemistry 1994-06, Vol.51 (1), p.3-11 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | In this article, direct calculations of nonadiabatic NO expansions for the ground‐state wave function of H 2+ are given, as predicted by Bishop and Cheung. Two methods are presented, i.e., an analogon to the Ahlrichs/Driessler procedure and a gradient method, both originally developed to calculate natural orbitals for two‐electron systems. © 1994 John Wiley & Sons, Inc. |
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| ISSN: | 0020-7608 1097-461X |
| DOI: | 10.1002/qua.560510103 |