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EnglishA short summary of the n-electron valence state perturbation theory (NEVPT) is provided, and the defects inherent in cases of quasi-degeneration are underscored. A new version of the theory, called QD-NEVPT, based on quasi-degenerate perturbation theory, is presented. The new theory introduces an effective interaction among the zero-order wave functions and overcomes the difficulties of state-specific NEVPT. An application concerning the interaction among the pi->pi* and Rydberg singlets of formaldehyde is presented.
| Data di pubblicazione: | 2006 | |
| Titolo: | Developments in the n-electron valence state perturbation theory | |
| Autori: | Angeli, Celestino; Borini, Stefano; Cavallini, Alex; Cestari, M.; Cimiraglia, Renzo; Ferrighi, L.; Sparta, M. | |
| Rivista: | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | |
| Keywords: | Multireference perturbation CI; NEVPT; quasi-degenerate PT; valence/Rydberg mixing; formaldehyde | |
| Abstract in inglese: | A short summary of the n-electron valence state perturbation theory (NEVPT) is provided, and the defects inherent in cases of quasi-degeneration are underscored. A new version of the theory, called QD-NEVPT, based on quasi-degenerate perturbation theory, is presented. The new theory introduces an effective interaction among the zero-order wave functions and overcomes the difficulties of state-specific NEVPT. An application concerning the interaction among the pi->pi* and Rydberg singlets of formaldehyde is presented. | |
| Digital Object Identifier (DOI): | 10.1002/qua.20831 | |
| Handle: | http://hdl.handle.net/11392/1199191 | |
| Appare nelle tipologie: | 03.1 Articolo su rivista |
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| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| IJQC.106.686.2006.pdf | Full text editoriale | Full text (versione editoriale) | NON PUBBLICO - Accesso privato/ristretto | Administrator Richiedi una copia |
http://hdl.handle.net/11392/1199191
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