Vectorization of quantum chemical algorithms: MC‐SCF procedures
- 1 October 1984
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 5 (5) , 471-479
- https://doi.org/10.1002/jcc.540050508
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.Keywords
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