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A posteriori corrections to multireference limited configuration interaction based on a Brillouin-Wigner perturbative analysis
to the limited multireference configuration interaction approximation is considered. The corrections are based on an analysis of the limited configuration interaction method corrections and the correspond...
BE - Teoretická fyzika
- 2002 •
- D
Rok uplatnění
D - Stať ve sborníku
Ground states of BeC and MgC: A comparative multireference Brillouin-Wigner coupled cluster and configuration interaction study
behavior, leading to fair agreement with multireference configuration interaction (MRThe competing X3.SIGMA.- and 5.SIGMA.- states of the experimentally unknown alkaline-earth metal carbides BeC and MgC are examined with t...
CF - Fyzikální chemie a teoretická chemie
- 2005 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
B k Approximation Applied to the Multireference Configuration Interaction Method.
Annotation not available...
CF - Fyzikální chemie a teoretická chemie
- 2000 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
On the application of Brillouin-Wigner perturbation theory to multireference configuration mixing
A posteriori corrections to state specific multireference configuration interaction are proposed which restore linear scaling with particle number. The corrections are based on an analysis of the Brillouin-Wigner perturbati...
BE - Teoretická fyzika
- 2002 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction.
We use Bergman cyclization reaction of hex-3-ene-1,5-diyne to 1,4-didehydrobenzene (p-benzene) as a benchmark system to assess the accuracy of recently developed multireference Brillouin-Wigner coupled cluster singles and doubles method (MRB...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
A posteriori Brillouin-Wigner correction of limited multireference configuration interaction: analysis for an (H-2)(4) cluster model
multireference configuration interaction study of a simple model problem consisting of four H for the ground state are compared with full configuration interaction studies carried out of quasidegeneracy d...
BE - Teoretická fyzika
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method
-universal method. The pilot implementation is based on full-configuration interaction for the multireference Brillouin-Wigner coupled cluster (BWCC) method and for the state-universal multireference coupled cluste...
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH
are described using basis sets for which the corresponding full configuration interactionThe multireference, state specific, second-order, Brillouin-Wigner perturbation perturbationtheory, i.e. Moller-Plesset 'MP2' theory,...
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Electron Affinities of BN, NO and NF: Coupled Cluster and Multireference Configuration Interaction Calculations
Calculations of adiabatic electron affinities...
CF - Fyzikální chemie a teoretická chemie
- 2005 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Brillouin-Wigner Expansions in Quantum Chemistry: Bloch-Like and Lippmann-Schwinger-Like Equations.
the configuration interaction expansion in Brillouin-Wigner form (BWCI). By exploiting denominator, a posterioricorrections to the multireference Brillouin-Wigner coupled cluster theory and to the limited multireferenc...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- C
Rok uplatnění
C - Kapitola v odborné knize
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