Authors
Citation
Rd. Adamson et al., EMPIRICAL DENSITY FUNCTIONALS, Chemical physics letters, 284(1-2), 1998, pp. 6-11
Citations number
17
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
284
Issue
1-2
Year of publication
1998
Pages
6 - 11
Database
ISI
SICI code
0009-2614(1998)284:1-2<6:>2.0.ZU;2-G
Abstract
Using a set of accurate experimental data for calibration, we have con
structed an empirical exchange-correlation density functional, EDF1. W
hen applied self-consistently with the 6-31 + G basis set, EDF1 yield
s results in significantly better agreement with the experimental data
than either the B-LYP or B3-LYP functional. (C) 1998 Elsevier Science
B.V.