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Introduction of n-electron valence states for multireference perturbation theory
Abstract
The present work presents three second-order perturbative developments from a complete active space (CAS) zero-order wave function, which are strictly additive with respect to molecular dissociation and intruder state free. They differ by the degree of contraction of the outer-space perturbers. Two types of zero-order Hamiltonians are proposed, both are bielectronic, incorporating the interactions between electrons in the active orbitals, therefore introducing a rational balance between the zero-order wave function and the outer-space. The use of Dyall’s Hamiltonian, which puts the active electrons in a fixed core field, and of a partially contracted formalism seems a promising compromise. The formalism is generalizable to multireference spaces which are parts of a CAS. A few test applications of the simplest variant developed in this paper illustrate its potentialities.
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Metadata
- Authors
- Angeli, C., Cimiraglia, R., Evangelisti, S., Leininger, T., & Malrieu, J.-P.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2001-06-15
- Volume
- 114
- Issue
- 23
- Pages
- 10252-10264
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2084542938
- Cited by
- 1,951
- References
- 0
- FWCI
- 3.77
- Type
- journal article
- Language
- en
- Open access
- closed
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