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

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Title:Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals
Creators:
Pitoňák, Michal
Aquilante, Francesco
Hobza, Pavel
Neogrády, Pavel
Noga, Jozef
Urban, Miroslav
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 76, 6, pp. 713-742
Uncontrolled Keywords:Parallelization, <i>Ab initio</i> calculations, MOLCAS, Noncovalent interaction, Cholesky decomposition, Coupled cluster, Electronic structure, Quantum chemistry

Abstract

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.

Title:Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals
Creators:
Pitoňák, Michal
Aquilante, Francesco
Hobza, Pavel
Neogrády, Pavel
Noga, Jozef
Urban, Miroslav
Uncontrolled Keywords:Parallelization, <i>Ab initio</i> calculations, MOLCAS, Noncovalent interaction, Cholesky decomposition, Coupled cluster, Electronic structure, Quantum chemistry
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:76
Number:6
Page Range:pp. 713-742
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc2011048UNSPECIFIED
ID Code:6610
Item Type:Article
Deposited On:08 Jun 2011 11:39
Last Modified:08 Jun 2011 09:40

Citation

Pitoňák, Michal; Aquilante, Francesco; Hobza, Pavel; Neogrády, Pavel; Noga, Jozef; Urban, Miroslav (2011) 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, 76 (6). pp. 713-742.

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