An explicitly correlated Mukherjee's state specific coupled cluster method: development and pilot applications
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F12%3A00377164" target="_blank" >RIV/61388955:_____/12:00377164 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c2cp23198k" target="_blank" >http://dx.doi.org/10.1039/c2cp23198k</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c2cp23198k" target="_blank" >10.1039/c2cp23198k</a>
Alternative languages
Result language
angličtina
Original language name
An explicitly correlated Mukherjee's state specific coupled cluster method: development and pilot applications
Original language description
This paper reports development of the explicitly correlated variant of Mukherjee's state specific multireference coupled cluster method (MkCC-F12). The current implementation is restricted to conventional single and double excitations and to pseudo-double excitations related to the Slater Type Geminal (STG) correlation factor using the SP ansatz. The performance of the MkCCSD-F12 was tested on calculations of singlet methylene, dissociation curve of the fluorine molecule, and the BeH2 insertion pathway.As expected, the results of the newly developed method reconfirm the significantly faster convergence with respect to the basis set limit compared to the traditional expansion in Slater determinants. Results prove that treating the correlation factor separately for each reference is appropriate.
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
Result was created during the realization of more than one project. More information in the Projects tab.
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
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
14
Issue of the periodical within the volume
14
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
4753-4763
UT code for WoS article
000301494400010
EID of the result in the Scopus database
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