An accurate density functional method for the study of magnetic properties: the PBE0 model

被引：189

作者：

Adamo, C ^{[1
]}

Cossi, M ^{[1
]}

Barone, V ^{[1
]}

机构：

[1] Univ Naples Federico II, Dipartimento Chim, I-80134 Naples, Italy

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 493卷

关键词：

hybrid DFT/HF methods; PBE0; MODEL; EPR hyperfine constants; NMR chemical shifts;

D O I：

10.1016/S0166-1280(99)00235-3

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：

We analyze the quality of the magnetic properties computed by a parameter free density functional model (PBE0) obtained by combining the PBE generalized gradient functional with a predefinite amount of exact exchange. The results are, at the least, competitive with those delivered by the most reliable functionals including heavy parametrization. The way in which the functional is derived and the lack of empirical parameters fitted to specific properties make the PBEO model a widely applicable method for both quantum chemistry and condensed matter physics. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：145 / 157

页数：13

共 107 条

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