GTOBAS: fitting continuum functions with Gaussian-type orbitals

Published: 01-04-2002| Version 1 | DOI: 10.17632/n8ks5n6g43.1
Alexandre Faure,
Jimena D Gorfinkiel,
Lesley A Morgan,
Jonathan Tennyson


Abstract 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 r... Title of program: GTOBAS Catalogue Id: ADPV_v1_0.tar Nature of problem Optimising GTO basis sets to represent continuum functions. Versions of this program held in the CPC repository in Mendeley Data adpv_v1_0.tar; GTOBAS; 10.1016/S0010-4655(02)00141-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)