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

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)程序标题：FRTRF 目录编号：AANO_v1_0 问题背景：当能量高于数keV时，电荷转移振幅的计算需要求解形如傅里叶变换的双中心积分。这类积分在带电无结构粒子被分子散射的贝特理论（Bethe theory）中，以及分子散射X射线的相干与非相干强度计算中均会出现。本程序可针对任意斯莱特型轨道（Slater Type Orbital, STO）基组，实现这类积分的数值计算。 本程序收录于Mendeley数据平台的CPC程序库，相关版本信息为AANO_v1_0；FRTRF；DOI: 10.1016/0010-4655(81)90178-8 本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019）。