In:
Collection of Czechoslovak Chemical Communications, Institute of Organic Chemistry & Biochemistry, Vol. 76, No. 6 ( 2011), p. 713-742
Kurzfassung:
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.
Materialart:
Online-Ressource
ISSN:
1212-6950
Sprache:
Englisch
Verlag:
Institute of Organic Chemistry & Biochemistry
Publikationsdatum:
2011