Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F11%3A00361647" target="_blank" >RIV/61388955:_____/11:00361647 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2011.06.023" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2011.06.023</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2011.06.023" target="_blank" >10.1016/j.cplett.2011.06.023</a>

Result language
angličtina
Original language name
Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations
Original language description
This Letter reports development and implementation of the explicitly correlated multireference Brillouin Wigner (MR BW-CC) coupled cluster method with Slater type geminals. The performance of the new approach is tested on the H4 model system and the dissociation curve of the fluorine molecule. Like in single reference methods, results show a dramatically improved convergence of total energies towards complete basis set limit as compared to a conventional MR BW-CC approach. In comparison with previouslyreported calculations with a linear correlation factor, there is a better performance for calculations in smaller basis sets.
Czech name
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Czech description
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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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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)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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