A posteriori Brillouin-Wigner correction of limited multireference configuration interaction: analysis for an (H-2)(4) cluster model
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F47813059%3A19240%2F03%3A%230001981" target="_blank" >RIV/47813059:19240/03:#0001981 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
A posteriori Brillouin-Wigner correction of limited multireference configuration interaction: analysis for an (H-2)(4) cluster model
Original language description
An a posteriori Brillouin-Wigner correction is applied to a limited multireference configuration interaction study of a simple model problem consisting of four H-2 molecules arranged in a distorted octagonal conformation in which the degree of quasidegeneracy depends on a single parameter designated a . Double reference configuration interaction calculations are performed as a function of the parameter a. A posteriori Brillouin-Wigner corrections are applied and compared with a generalization of the Davidson correction for multireference applications. The calculated total energies for the ground state are compared with full configuration interaction studies carried out within the same basis set of Gaussian-type functions. The basis set dependence of the problem is explored by performing calculations in two small Gaussian basis sets: one of minimum basis set quality and the other of 'double zeta' type.
Czech name
A posteriori Brillouin-Wigner korekcia obmedzenej multireferenčnej konfiguračnej interakcie. Analýza H2(4) klastrového medelu
Czech description
A posteriori Brillouin-Wignerove korekcie sú použité pre prípad obmedzenej multireferenčnej metódy konfiguračnej interakcie. Model dovoľuje študovať stupeň kvazidegenerácie.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
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Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
MOLECULAR PHYSICS
ISSN
0026-8976
e-ISSN
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Volume of the periodical
101
Issue of the periodical within the volume
23-24
Country of publishing house
GB - UNITED KINGDOM
Number of pages
19
Pages from-to
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UT code for WoS article
000220049600012
EID of the result in the Scopus database
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