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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_0Distribution 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 4.3.2.0. | ||

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]. | ||

Restrictions: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. | ||

References: | ||

[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). |

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