Energy partitioning scheme based on self-consistent method for subsystems : populational space approach
Copyright © 2010 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 32(2011), 6 vom: 30. Apr., Seite 1054-64 |
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| Auteur principal: | |
| Autres auteurs: | |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2011
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Boranes Water 059QF0KO0R Ammonia 7664-41-7 |
| Résumé: | Copyright © 2010 Wiley Periodicals, Inc. The refinement of the previously proposed energy partitioning scheme, self-consistent charge and configuration method for subsystems (Korchowiec and Uchimaru, J Chem Phys 2000, 112, 1623), is proposed. Our new realization takes rigorously into account all the interactions between subsystems and guarantees proper symmetry of the intermediate wavefunctions. In addition, the scheme is supplemented with natural orbitals for chemical valence to trace the charge reorganization during polarization and charge transfer steps. The water dimer and ammonia borane are used to illustrate the proposed formalism |
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| Description: | Date Completed 14.06.2011 Date Revised 21.11.2013 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21685 |