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Developments in then-electron valence state perturbation theory
- Source :
- International Journal of Quantum Chemistry. 106:686-691
- Publication Year :
- 2005
- Publisher :
- Wiley, 2005.
-
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 π π* and Rydberg singlets of formaldehyde is presented. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
- Subjects :
- Valence (chemistry)
NEVPT
Chemistry
n-electron valence state perturbation theory
Condensed Matter Physics
Atomic and Molecular Physics, and Optics
NO
symbols.namesake
quasi-degenerate PT
Quantum mechanics
Rydberg formula
symbols
formaldehyde
Multireference perturbation CI
valence/Rydberg mixing
Physical and Theoretical Chemistry
Wave function
Quantum
Subjects
Details
- ISSN :
- 1097461X and 00207608
- Volume :
- 106
- Database :
- OpenAIRE
- Journal :
- International Journal of Quantum Chemistry
- Accession number :
- edsair.doi.dedup.....b4ca151ab6a9f1f268554216d942ced7