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Rapid evaluation of two‐center two‐electron integrals
Author(s) -
Gill Peter M. W.,
Gilbert Andrew T. B.,
Adams Terry R.
Publication year - 2000
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 - 10.1002/1096-987x(200012)21:16<1505::aid-jcc7>3.0.co;2-4
Subject(s) - center (category theory) , gaussian , cartesian coordinate system , basis (linear algebra) , mathematics , point (geometry) , physics , geometry , quantum mechanics , chemistry , crystallography
We present optimal formulae for two‐center two‐electron replusion integrals (ERIs) over Cartesian Gaussian basis functions. Floating‐point operations (flop) counts reveal that two‐center ERIs are often an order of magnitude cheaper than their four‐center analogues. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1505–1510, 2000