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The prism algorithm for two‐electron integrals
Author(s) -
Gill Peter M. W.,
Pople John A.
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400605
Subject(s) - flops , gaussian , simple (philosophy) , algorithm , basis (linear algebra) , prism , point (geometry) , path integral formulation , electron , path (computing) , computer science , class (philosophy) , scheme (mathematics) , mathematics , physics , mathematical analysis , optics , quantum mechanics , artificial intelligence , parallel computing , geometry , philosophy , epistemology , quantum , programming language
A new approach to the evaluation of two‐electron repulsion integrals over contracted Gaussian basis functions is developed. The new scheme encompasses 20 distinct, but interrelated, paths from simple shell‐quartet parameters to the target integrals, and, for any given integral class, the path requiring the fewest floating‐point operations ( FLOPS ) is that used. Both theoretical ( FLOP counting) and practical (CPU timing) measures indicate that the method represents a substantial improvement over the HGP algorithm.