Computation of Fourier transform of a general two-centre STO charge distribution

Published: 1 January 1981| Version 1 | DOI: 10.17632/kzr4hgxv33.1
B.R. Junker


Title of program: FRTRF Catalogue Id: AANO_v1_0 Nature of problem The computation of the charge transfer amplitude at energies greater than a few keV's requires the computation of two-centre integrals of the form of Fourier transforms. Similar integrals arise in the Bethe theory of the scattering of charged unstructured particles by molecules and in the computation of the coherent and incoherent intensities of X- rays scattered by molecules. This program provides a means of computing these integrals for an arbitrary Slater Type Orbital (STO) basis. Versions of this program held in the CPC repository in Mendeley Data AANO_v1_0; FRTRF; 10.1016/0010-4655(81)90178-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics