PARALLEL ALGORITHM FOR INTEGRAL TRANSFORMATIONS AND GUGA MCSCF

Authors
WINDUS TL SCHMIDT MW GORDON MS
Citation
Tl. Windus et al., PARALLEL ALGORITHM FOR INTEGRAL TRANSFORMATIONS AND GUGA MCSCF, Theoretica Chimica Acta, 89(1), 1994, pp. 77-88
Citations number
43
Categorie Soggetti
Chemistry Physical
Journal title
Theoretica Chimica Acta → ACNP
ISSN journal
00405744
Volume
89
Issue
1
Year of publication
1994
Pages
77 - 88
Database
ISI
SICI code
0040-5744(1994)89:1<77:PAFITA>2.0.ZU;2-D
Abstract
An algorithm for the parallelization of the atomic to molecular integr al transformation and the subsequent steps in a GUGA based MCSCF calcu lation is presented. Timing data shows that the transformation and dia gonalization steps are well parallelized and that several of the other portions of the MCSCF code are moderately parallel. Remaining sequent ial bottlenecks are identified.