10.17632/n8ks5n6g43.1
Alexandre Faure
Jimena D Gorfinkiel
Lesley A Morgan
Jonathan Tennyson
GTOBAS: fitting continuum functions with Gaussian-type orbitals
2019
Mendeley Data
Atomic Physics
Computational Physics
2019-12-06 07:32:34
article
https://mendeley.figshare.com/articles/GTOBAS_fitting_continuum_functions_with_Gaussian-type_orbitals/11332394
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 electronâ€“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)