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

0360712 - ÚOCHB 2012 RIV CZ eng J - Článek v odborném periodiku
Pitoňák, Michal - Aquilante, F. - Hobza, Pavel - Neogrady, P. - Noga, J. - Urban, M.
Parallelized implementation of the CCSD(T) method in molcas using optimized virtual orbitals space and Cholesky decomposed two-electron integrals.
Collection of Czechoslovak Chemical Communications. Roč. 76, č. 6 (2011), s. 713-742. ISSN 0010-0765
Grant CEP: GA MŠMT LC512
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: cholesky decomposition * parallelization * noncovalent interaction
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.283, rok: 2011

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 designed for 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.
Trvalý link: http://hdl.handle.net/11104/0198198