GTOBAS: fitting continuum functions with Gaussian-type orbitals

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 f...

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Bibliographic Details
Published in:Computer physics communications 2002-04, Vol.144 (2), p.224-241
Main Authors: Faure, Alexandre, Gorfinkiel, Jimena D, Morgan, Lesley A, Tennyson, Jonathan
Format: Article
Language:English
Subjects:
Atomic and molecular collision processes and interactions
Atomic and molecular physics
Bessel and Coulomb functions
Electron collisions
Electron scattering
Elementary processes in plasma
Exact sciences and technology
Gaussian basis sets
Interpolation
curve fitting
Mathematical methods in physics
Numerical approximation and analysis
Physics
Physics of gases, plasmas and electric discharges
Physics of plasmas and electric discharges
R-matrix calculations
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Description
Summary: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.
ISSN:0010-4655
1879-2944
DOI:10.1016/S0010-4655(02)00141-8