Computation of Fourier transform of a general two-centre STO charge distribution
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资源简介：
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)
创建时间：
2019-12-18
