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Manuscript Title: GTOBAS: fitting continuum functions with Gaussian-type orbitals.
Authors: A. Faure, J.D. Gorfinkiel, L.A. Morgan, J. Tennyson
Program title: GTOBAS
Catalogue identifier: ADPV_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 144(2002)224
Programming language: Fortran.
Computer: Compaq Alpha-DEC, IBM RS/6000.
Operating system: Digital UNIX V5.0, IBM AIX
RAM: .25M words
Word size: 32
Keywords: Gaussian basis sets, Bessel and Coulomb functions, R-matrix calculations, Atomic physics, Electron scattering, Molecular physics.
Classification: 2.4.

Subprograms used:
Cat Id Title Reference
ADPW_v1_0 NUMCBAS CPC 144(2002)224

Nature of problem:
Optimising GTO basis sets to represent continuum functions.

Solution method:
Numerical continuum functions are read from an external file and the GTOs set is optimised using the method proposed by Nestmann and Peyerimhoff [1].

The limitation for obtaining satisfactory fits is linked to the intrinsic difficulty of representing a large number of nodes with nodeless Gaussian functions expanded about a single centre.

Unusual features:
The program makes use of subroutines from Numerical Recipes [2]. We also append a module, NUMCBAS, for generating Bessel and Coulomb functions (this paper).

Running time:
1 to 10 minutes (depending on the number of needed GTOs) plus the time taken by the subroutine used to generate the numerical functions.

[1] B.M. Nestmann and S. Peyerimhoff, J. Phys. B: At. Mol. Opt. Phys. 23 (1990) L773.
[2] W.H. Press, B.P. Flannery, S.A. Teukolsky and W.T. Vetterling, Numerical Recipes in Fortran (Cambridge University Press, 1995).