Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F12%3A00384502" target="_blank" >RIV/61388955:_____/12:00384502 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.3692969" target="_blank" >http://dx.doi.org/10.1063/1.3692969</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.3692969" target="_blank" >10.1063/1.3692969</a>
Alternative languages
Result language
angličtina
Original language name
Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations
Original language description
The recently proposed universal state-selective (USS) corrections [K. Kowalski, J. Chem. Phys. 134, 194107 (2011)] to approximate multi-reference coupled-cluster (MRCC) energies can be commonly applied to any type of MRCC theory based on the Jeziorski-Monkhorst [B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981)] exponential ansatz. In this paper we report on the performance of a simple USS correction to the Brillouin-Wigner and Mukherjee's MRCC approaches employing single and double excitations (USS-BW-MRCCSD and USS-Mk-MRCCSD). It is shown that the USS-BW-MRCCSD correction, which employs the manifold of single and double excitations, can be related to a posteriori corrections utilized in routine BW-MRCCSD calculations. In several benchmark calculations we compare the USS-BW-MRCCSD and USS-Mk-MRCCSD results with the results obtained with the full configuration interaction method.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GAP208%2F11%2F2222" target="_blank" >GAP208/11/2222: Explicitly correlated multireference coupled cluster methods</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
136
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
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UT code for WoS article
000302216200006
EID of the result in the Scopus database
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