ISSN:
1432-2234
Schlagwort(e):
Parallel MCSCF
;
Integral transformation
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Summary An algorithm for the parallelization of the atomic to molecular integral transformation and the subsequent steps in a GUGA based MCSCF calculation is presented. Timing data shows that the transformation and diagonalization steps are well parallelized and that several of the other portions of the MCSCF code are moderately parallel. Remaining sequential bottlenecks are identified.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01123871
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