GTOBAS: Fitting continuum functions with Gaussian-type orbitals

DOI10.1016/S0010-4655(02)00141-8zbMath1001.65023WikidataQ57188150 ScholiaQ57188150MaRDI QIDQ1613712

Jimena D. Gorfinkiel, Lesley A. Morgan, Alexandre Faure, Jonathan Tennyson

Publication date: 2 September 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

fittingGaussian-type orbitalselectron-molecule scattering\(R\)-matrix calculationsBessel and Coulomb functionsGaussian basis sets

Mathematics Subject Classification ID

Computation of special functions and constants, construction of tables (65D20) Bessel and Airy functions, cylinder functions, ({}_0F_1) (33C10) Numerical approximation and evaluation of special functions (33F05)

Related Items (1)

UKRmol+: a suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method

Cites Work

• Approximating with nonorthogonal basis functions
• A method for the numerical integration of differential equations of second order without explicit first derivatives
• An efficient method for finding the minimum of a function of several variables without calculating derivatives

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