On the resolution of identity Coulomb energy approximation in density functional theory

Citation
Ck. Skylaris et al., On the resolution of identity Coulomb energy approximation in density functional theory, J MOL ST-TH, 501, 2000, pp. 229-239
Citations number
45
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
501
Year of publication
2000
Pages
229 - 239
Database
ISI
SICI code
0166-1280(20000428)501:<229:OTROIC>2.0.ZU;2-1
Abstract
The Resolution of the Identity approximation for the Coulomb (RI-J) energy in Density Functional Theory improves the computational efficiency of large -scale calculations but requires the use of a second, or "auxiliary" basis set. We examine the performance of some of the existing auxiliary basis set s with a variety of basis sets and molecules. We determine the accuracy of the RI-J approximation for these basis sets and suggest criteria for the se lection of combinations of basis set and auxiliary basis set. (C) 2000 Else vier Science B.V. All rights reserved.