Parallelized implementation of the CCSD(T) method in molcas using optimized virtual orbitals space and Cholesky decomposed two-electron integrals

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A33119306" target="_blank" >RIV/61989592:15310/11:33119306 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/11:00360712
Result on the web
<a href="http://dx.doi.org/10.1135/cccc2011048" target="_blank" >http://dx.doi.org/10.1135/cccc2011048</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1135/cccc2011048" target="_blank" >10.1135/cccc2011048</a>

Result language
angličtina
Original language name
Parallelized implementation of the CCSD(T) method in molcas using optimized virtual orbitals space and Cholesky decomposed two-electron integrals
Original language description
Parallelized implementation of the coupled cluster singles doubles with non-iterative triples in the MOLCAS program suite is described. The code benefits from the Cholesky decomposition of two-electron integrals and the algorithm is particularly designedfor calculations using reduced optimized virtual orbital space. Different aspects of parallelization and its efficiency are discussed based on our recent successful calculations for medium sized molecules involving more than 1000 basis functions.
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/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>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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