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GTOBAS: fitting continuum functions with Gaussian-type orbitals

Faure, A.; Gorfinkiel, J.D.; Morgan, L.A.; Tennyson, J.; (2002) GTOBAS: fitting continuum functions with Gaussian-type orbitals. Computer Physics Communications , 144 (2) pp. 224-241. 10.1016/S0010-4655(02)00141-8. Green open access

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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 results for such calculations are also discussed.

Type: Article
Title: GTOBAS: fitting continuum functions with Gaussian-type orbitals
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/S0010-4655(02)00141-8
Publisher version: http://dx.doi.org/10.1016/S0010-4655(02)00141-8
Language: English
Keywords: Gaussian basis sets, Bessel and Coulomb functions, R-matrix calculations
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/1167
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