PROGRAM SUMMARY
Title of program:
GTOBAS
Catalogue identifier:
ADPV
Ref. in CPC:
144(2002)224
Distribution format: tar gzip file
Operating system: Digital UNIX V5.0, IBM AIX 4.3.2.0
High speed store required:
.25MK words
Number of bits in a word:
32
Number of lines in distributed program, including test data, etc:
1127
Keywords:
Gaussian basis sets, Bessel and Coulomb functions,
R-matrix calculations, Atomic physics, Electron scattering,
Molecular physics.
Programming language used: Fortran
Computer:
Compaq Alpha-DEC ,
IBM RS/6000 .
CPC Program Library subprograms used:
Cat. Id. Title Ref. in CPC ADPW NUMCBAS 144(2002)224
Nature of physical problem:
Optimising GTO basis sets to represent continuum functions.
Method of solution:
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.
Typical 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.
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).
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).