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)

程序标题：OCEP W.F. 与静态势

目录编号：ACQW_v2_0 [ACWO]

问题性质
本程序采用一中心展开（OCE）形式计算双原子分子的波函数及其与点电荷的静态多极展开。该程序纠正了先前版本中存在的一些错误，并提供适合用于计算电子-分子散射程序的势和波函数。

Mendeley Data 中 CPC 仓库中存储的此程序的版本
ACQW_v1_0；静态相互作用势；10.1016/0010-4655(71)90002-6
ACQW_v2_0；OCEP W.F. 与静态势；10.1016/0010-4655(76)90055-2
ACQW_v3_0；一中心静态势；10.1016/0010-4655(80)90006-5

本程序已从贝尔法斯特女王大学（1969-2019年）所持有的 CPC 程序库中导入。