Calculation of exchange-correlation potentials with auxiliary function densities

被引：200

作者：

Köster, AM ^{[1
]}

Reveles, JU ^{[1
]}

del Campo, JM ^{[1
]}

机构：

[1] CINVESTAV, Dept Quim, Mexico City 07000, DF, Mexico

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 121卷 / 08期

关键词：

D O I：

10.1063/1.1771638

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：

The use of Hermite Gaussian auxiliary function densities from the variational fitting of the Coulomb potential for the calculation of exchange-correlation potentials is discussed. The basic working equations for the energy and gradient calculation are derived. The accuracy of this approximation for optimized structure parameters and bond energies are analyzed. It is shown that the quality of the approximation can be systematically improved by enlarging the auxiliary function set. Average errors of 0.5 kcal/mol are obtained with auxiliary function sets including f and g functions. The timings for a series of alkenes demonstrate a substantial performance improvement.(C) 2004 American Institute of Physics.

引用

页码：3417 / 3424

页数：8

共 36 条

[1] DENSITY FUNCTIONAL GAUSSIAN-TYPE-ORBITAL APPROACH TO MOLECULAR GEOMETRIES, VIBRATIONS, AND REACTION ENERGIES [J].