Rapid evaluation of two-center two-electron integrals

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....

Full description

Saved in:
Bibliographic Details
Published inJournal of computational chemistry Vol. 21; no. 16; pp. 1505 - 1510
Main Authors Gill, Peter M. W., Gilbert, Andrew T. B., Adams, Terry R.
Format Journal Article
LanguageEnglish
Published New York John Wiley & Sons, Inc 01.12.2000
Subjects
auxiliary basis sets
PRISM algorithm
two-electron integrals
Online AccessGet full text

Cover

More Information
Summary: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
Bibliography:ArticleID:JCC7
ark:/67375/WNG-NP75PK7L-7
Q-Chem Inc. (ORS awards scheme to A.T.B.G.)
the Cambridge Commonwealth trust
the University of Nottingham
istex:EFA9338FFB1339B5335A0F8E1891220DE3DFA582
ISSN:0192-8651
1096-987X
DOI:10.1002/1096-987X(200012)21:16<1505::AID-JCC7>3.0.CO;2-4