Comment on "Assessment of exchange correlation functionals" [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160-166]

Authors
Ahlrichs, R Furche, F Grimme, S
Citation
R. Ahlrichs et al., Comment on "Assessment of exchange correlation functionals" [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160-166], CHEM P LETT, 325(1-3), 2000, pp. 317-321
Citations number
24
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
325
Issue
1-3
Year of publication
2000
Pages
317 - 321
Database
ISI
SICI code
0009-2614(20000721)325:1-3<317:CO"OEC>2.0.ZU;2-U
Abstract
Additional results of the recently proposed B97GGA-1 density functional [A. J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160] fur molecular disso ciation energies, reaction energies and structure parameters are presented. Compared to the BP86 functional, improved energetics and bond lengths are found for electron-rich main-group compounds, but the new GGA seems to fail for weakly bound molecules. These shortcomings are analyzed in connection with the fitting procedure employed by Cohen and Handy. We discuss whether B97GGA-1 is recommendable for general applications in chemistry. (C) 2000 E lsevier Science B.V. All rights reserved.