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)

摘要
本文提出的程序例程可在绝热近似（adiabatic approximation）框架下，计算单电子类氢双核体系的分子能量与波函数（wave function）。针对特定形式的电子-核相互作用势（electron-nucleus potential），本程序亦可适用于单活性电子体系。所采用的方法为基林贝克（Killingbeck）所提出，并结合米勒算法（Miller's algorithm）的相关方法。

程序名称：MOLSYS
目录编号：ADGE_v1_0

问题描述
该程序可在用户指定的一系列离散点上，计算单活性电子分子轨道（molecular orbital）的能量与分离常数，并在单点处求解归一化波函数（normalized wave function）。程序还提供了续算选项，支持在多个点位上求解波函数。

本程序收录于Mendeley数据的CPC程序库版本：
ADGE_v1_0; MOLSYS; 10.1016/S0010-4655(97)00058-1

本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2019年）