Rapid evaluation of two-center two-electron integrals

Authors
Gill, PMW Gilbert, ATB Adams, TR
Citation
Pmw. Gill et al., Rapid evaluation of two-center two-electron integrals, J COMPUT CH, 21(16), 2000, pp. 1505-1510
Citations number
35
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN journal
01928651 → ACNP
Volume
21
Issue
16
Year of publication
2000
Pages
1505 - 1510
Database
ISI
SICI code
0192-8651(200012)21:16<1505:REOTTI>2.0.ZU;2-L
Abstract
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 c heaper than their four-center analogues. (C) 2000 John Wiley & Sons, Inc.