COMPARISON OF THE PERFORMANCE OF VARIOUS GRADIENT-CORRECTED EXCHANGE AND CORRELATION FUNCTIONALS IN DENSITY-FUNCTIONAL THEORY - CASE-STUDIES OF CO AND N2O MOLECULES

被引：10

作者：

CHERMETTE, H ^{[1
]}

LEMBARKI, A ^{[1
]}

GULBINAT, P ^{[1
]}

WEBER, J ^{[1
]}

机构：

[1] UNIV GENEVA,DEPT CHIM PHYS,CH-1211 GENEVA 4,SWITZERLAND

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1995年 / 56卷 / 06期

关键词：

D O I：

10.1002/qua.560560611

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：

An investigation of the influence of various gradient-corrected exchange and correlation functionals on the bond lengths and dipole moments of CO and N2O has been carried out using density functional theory. It is shown that whereas some functionals are found to be more sensitive to the basis set quality than are others, the more commonly used gradient-corrected functionals lead to properties in very good agreement with experiment provided that a sufficiently large basis set is employed. (C) 1995 John Wiley & Sons, Inc.

引用

页码：753 / 762

页数：10

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