GTOBAS: fitting continuum functions with Gaussian-type orbitals

被引：235

作者：

Faure, A ^{[1
]}

Gorfinkiel, JD ^{[1
]}

Morgan, LA ^{[1
]}

Tennyson, J ^{[1
]}

机构：

[1] UCL, Dept Phys & Astron, London WC1E 6BT, England

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2002年 / 144卷 / 02期

基金：

英国工程与自然科学研究理事会;

关键词：

Gaussian basis sets; Bessel and Coulomb functions; R-matrix calculations;

D O I：

10.1016/S0010-4655(02)00141-8

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

GTOBAS is a program for fitting Gaussian-type orbitals (GTOs) to Bessel and Coulomb functions over a finite range. The exponents of the GTOs are optimized using the method of Nestmann and Peyerimhoff [J. Phys. B 23 (1990) L773]. The appended module NUMCBAS provides the numerical Bessel and Coulomb functions required as input for the program. The use of GTO continuum basis sets is particularly important in electron-molecule scattering calculations when polyatomic targets are involved. Sample results for such calculations are also discussed. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：224 / 241

页数：18

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