Half-numerical evaluation of pseudopotential integrals

被引：24

作者：

Flores-Moreno, Roberto ^{[1
]}

Alvarez-Mendez, Rodrigo J. ^{[1
]}

Vela, Alberto ^{[1
]}

Koster, Andreas M. ^{[1
]}

机构：

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

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2006年 / 27卷 / 09期

关键词：

half-numerical evaluation; pseudopotential integrals;

D O I：

10.1002/jcc.20410

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A half-numeric algorithm for the evaluation of effective core potential integrals over Cartesian Gaussian functions is described. Local and semilocal integrals are separated into two-dimensional angular and one-dimensional radial integrals. The angular integrals are evaluated analytically using a general approach that has no limitation for the l-quantum number. The radial integrals are calculated by an adaptive one-dimensional numerical quadrature. For the semilocal radial part a pretabulation scheme is used. This pretabulation simplifies the handling of radial integrals, makes their calculation much faster, and allows their easy reuse for different integrals within a given shell combination. The implementation of this new algorithm is described and its performance is analyzed. (c) 2006 Wiley Periodicals, Inc.

引用

页码：1009 / 1019

页数：11

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