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Vectorization of quantum chemical algorithms: MC ‐ SCF procedures
Author(s) -
Rappé A. K.
Publication year - 1984
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540050508
Subject(s) - vectorization (mathematics) , quantum chemical , computer science , field (mathematics) , matrix (chemical analysis) , quantum , algorithm , parallel computing , chemistry , mathematics , physics , quantum mechanics , molecule , organic chemistry , chromatography , pure mathematics
Abstract Examples of the types of algorithmic modification needed to achieve substantial enhancement for quantum chemical codes on vector processors such as the Cyber 205 are presented. Specific examples include matrix transformations, 4‐index integral transformations, and general multiconfiguration–self‐consistent‐field ( MC ‐ SCF ) codes.