A routine to compute the energy and wave function forone-electron two-nuclei molecular systems

Abstract
The routine presented computes the molecular energy and wave function of one-electron two-hydrogen like nuclei systemswithin the adiabatic approximation. For particular forms of the electron-nucleus potential, also one-active electron systems may be considered. The method used is the one developed by Killingbeck associated with Miller's algorithm.

Title of program: MOLSYS
Catalogue Id: ADGE_v1_0

Nature of problem
The program calculates the energy and the separation constant of the one-active electron molecular orbital at an array of points chosen by the user and the normalized wave function at a single point. A continuation option, to evaluate the wave function at several points, is provided.

Versions of this program held in the CPC repository in Mendeley Data
ADGE_v1_0; MOLSYS; 10.1016/S0010-4655(97)00058-1

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

本方法所述之常规运算，旨在根据绝热近似计算一电子双氢核系统之分子能量及其波函数。针对特定形式的电子-核势，亦可用于单活性电子系统。所采用的方法为Killingbeck所开发，与Miller算法相关联。程序名称：MOLSYS；目录编号：ADGE_v1_0。

问题性质：本程序可计算用户所选点阵上的单活性电子分子轨道的能量及分离常数，以及单点处的归一化波函数。此外，还提供了一种连续评估选项，以在多个点上计算波函数。

Mendeley数据中CPC仓库中保存的此程序版本：ADGE_v1_0；MOLSYS；10.1016/S0010-4655(97)00058-1。

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。