Additional global internal contraction in variations of multireference equation of motion coupled cluster theory
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F13%3A00430521" target="_blank" >RIV/61388955:_____/13:00430521 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4796523" target="_blank" >http://dx.doi.org/10.1063/1.4796523</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4796523" target="_blank" >10.1063/1.4796523</a>
Alternative languages
Result language
angličtina
Original language name
Additional global internal contraction in variations of multireference equation of motion coupled cluster theory
Original language description
Extensions of multireference equation of motion coupled cluster theory (MR-EOMCC) [D. Datta and M. Nooijen, J. Chem. Phys. 137, 204107 (2012)] are presented that include additional correlation effects into the global, internally contracted similarity transformation, induced by the cluster operators. As a result the final uncontracted diagonalization space can be more compact than in the parent MR-EOMCC approach. A wide range of applications, including transition metal atomic excitation spectra, a largeset of valence excited states of organic compounds, and potential energy surfaces of ground and excited states of butadiene, is presented to benchmark the applicability of the parent MR-EOMCC methodology and its new variations. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4796523]
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/GPP208%2F10%2FP041" target="_blank" >GPP208/10/P041: Partially internally contracted Hilbert space multireference coupled cluster method.</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
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
138
Issue of the periodical within the volume
13
Country of publishing house
US - UNITED STATES
Number of pages
23
Pages from-to
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UT code for WoS article
000317788500008
EID of the result in the Scopus database
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