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

被引：79
作者：
Ahlrichs, R
Furche, F
Grimme, S
机构：
[1] Univ Karlsruhe, Inst Phys Chem, D-76128 Karlsruhe, Germany
[2] Univ Munster, Inst Organ Chem, D-48149 Munster, Germany
来源：
CHEMICAL PHYSICS LETTERS | 2000年 / 325卷 / 1-3期
关键词：
D O I：
10.1016/S0009-2614(00)00654-0
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Additional results of the recently proposed B97GGA-1 density functional [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160] fur molecular dissociation 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 Elsevier Science B.V. All rights reserved.
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页码：317 / 321
页数：5
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