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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.
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| Titolo: | Developments in the n-electron Valence State Perturbation theory |
| Autori: | |
| Data di pubblicazione: | 2006 |
| Rivista: | |
| Abstract: | 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. |
| Handle: | http://hdl.handle.net/11392/1199191 |
| Appare nelle tipologie: | 03.1 Articolo su rivista |
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