A new version of a program calculating the static interaction potential between an electron and a diatomic molecule

Title of program: OCEP W.F. AND STATIC POTENTIAL Catalogue Id: ACQW_v2_0 [ACWO] Nature of problem This program calculates in one-centre expansion (OCE) form the wavefunction for a diatomic molecule and also the multipolar expansion of its static interaction with a point charge. It corrects some errors contained in a previous version of this program and provides both potential and wave function in a form suitable for using in a program to calculate electron molecule scattering. Versions of this program held in the CPC repository in Mendeley Data ACQW_v1_0; STATIC INTERACTION POTENTIAL; 10.1016/0010-4655(71)90002-6 ACQW_v2_0; OCEP W.F. AND STATIC POTENTIAL; 10.1016/0010-4655(76)90055-2 ACQW_v3_0; ONE CENTRE STATIC POTENTIAL; 10.1016/0010-4655(80)90006-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)程序名称：OCEP W.F. AND STATIC POTENTIAL 目录编号：ACQW_v2_0 [ACWO] 问题描述 本程序以单中心展开（one-centre expansion, OCE）形式计算双原子分子的波函数，同时求解其与点电荷之间静电相互作用的多极展开式。本程序修正了该程序既往版本中的部分缺陷，所输出的势场与波函数格式可适配电子-分子散射计算程序的使用需求。 Mendeley数据集中CPC程序库收录的该程序版本如下： ACQW_v1_0；静电相互作用势（STATIC INTERACTION POTENTIAL）；10.1016/0010-4655(71)90002-6 ACQW_v2_0；OCEP W.F. 与静电势（OCEP W.F. AND STATIC POTENTIAL）；10.1016/0010-4655(76)90055-2 ACQW_v3_0；单中心静电势（ONE CENTRE STATIC POTENTIAL）；10.1016/0010-4655(80)90006-5 本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2019年）