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Parallelized implementation of the CCSD(T) method in molcas using optimized virtual orbitals space and Cholesky decomposed two-electron integrals
- 1.0360712 - ÚOCHB 2012 RIV CZ eng J - Journal Article
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
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : cholesky decomposition * parallelization * noncovalent interaction
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.283, year: 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.
Permanent Link: http://hdl.handle.net/11104/0198198
Number of the records: 1