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Self‐consistent intermediate Hamiltonians : A coupled cluster type formulation of the singles and doubles configuration interaction matrix dressing
- Source :
- NEBOT GIL, I. ; SÁNCHEZ MARÍN, J. ; MALRIEU, J.P. ; HEULLY, J.L. ; MAYNAU, D. Self-consistent intermediate Hamiltonians: A coupled cluster type formulation of the singles and doubles configuration interaction matrix dressing. En: Journal of Chemical Physics, 1995, vol. 103, no. 7, RODERIC. Repositorio Institucional de la Universitat de Valéncia, instname
- Publication Year :
- 1995
-
Abstract
- This paper presents a new self‐consistent dressing of a singles and doubles configuration interaction matrix which insures size‐consistency, separability into closed‐shell subsystems if localized molecular orbitals (MOs) are used, and which includes all fourth order corrections. This method yields, among several schemes, a reformulation of the coupled cluster method, including fully the cluster operators of single and double excitations, and partially those of the triples (Bartlett’s algorithm named CCSDT‐1a). Further improvement can be easily included by adding exclusion principle violating corrections. Since it leads to a matrix diagonalization, the method behaves correctly in case of near degeneracies between the reference determinant and some doubles. Due to its flexibility this formulation offers the possibility of consistent combination with less expensive treatments for the study of very large systems. nebot@uv.es ; sanchezm@uv.es
- Subjects :
- Physics
Hamiltonians
Diagonalizable matrix
General Physics and Astronomy
Localized molecular orbitals
Configuration interaction
Many−Body Problem
UNESCO::FÍSICA::Química física
Many-body problem
Self−Consistent Field
Configuration Interaction
symbols.namesake
Matrix (mathematics)
Pauli exclusion principle
Coupled cluster
Perturbation Theory
Algorithms
Quantum mechanics
symbols
Perturbation theory (quantum mechanics)
Physical and Theoretical Chemistry
FÍSICA::Química física [UNESCO]
Subjects
Details
- Database :
- OpenAIRE
- Journal :
- NEBOT GIL, I. ; SÁNCHEZ MARÍN, J. ; MALRIEU, J.P. ; HEULLY, J.L. ; MAYNAU, D. Self-consistent intermediate Hamiltonians: A coupled cluster type formulation of the singles and doubles configuration interaction matrix dressing. En: Journal of Chemical Physics, 1995, vol. 103, no. 7, RODERIC. Repositorio Institucional de la Universitat de Valéncia, instname
- Accession number :
- edsair.doi.dedup.....967f470613c15d0db96eae72d1c88fa0