HSTERM — A program to calculate potential curves and radial matrix elements for two-electron systems within the hyperspherical adiabatic approach

Abstract
A FORTRAN 77 program is presented which calculates potential curves and matrix elements of radial coupling for two-electron systems using the hyperspherical coordinate method. The adiabatic and diabatic-by-sector close-coupling approaches are considered. The program calculates also the overlap matrices on borders of all sectors which are necessary for integration of close-coupling hyperradial equations within the sector-diabatic approach. It performs also the computation of the angular part o...

Title of program: HSTERM
Catalogue Id: ADBZ_v1_0

Nature of problem
The purpose of this program is to calculate potential curves and matrix elements of radial coupling for two-electron systems within the hyper- spherical adiabatic [4] and diabatic-by-sector [5] approaches. The program computes also the dipole transition matrix elements in the length and acceleration forms and calculates overlap matrices necessary for integration of close-coupling equations in the diabatic-by-sector approach [5].

Versions of this program held in the CPC repository in Mendeley Data
ADBZ_v1_0; HSTERM; 10.1016/0010-4655(95)00084-S

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

摘要：本文提出了一种基于超球坐标系方法的 FORTRAN 77 程序，用于计算双电子系统的径向耦合势能曲线和矩阵元素。该程序考虑了绝热和按区域绝热的近耦合方法。此外，程序还能计算所有区域边界的重叠矩阵，这些矩阵对于在区域绝热方法中积分近耦合超径向方程是必要的。它还执行角部分的计算，包括长度和加速度形式的偶极跃迁矩阵元素的计算。

程序名称：HSTERM
目录编号：ADBZ_v1_0

问题性质：本程序旨在利用超球坐标系绝热（[4]）和按区域绝热（[5]）方法计算双电子系统的势能曲线和径向耦合矩阵元素。程序还计算长度和加速度形式的偶极跃迁矩阵元素，并计算在按区域绝热方法中积分近耦合方程所需的重叠矩阵。

Mendeley Data 中 CPC 存储库中保存的此程序版本：ADBZ_v1_0; HSTERM; 10.1016/0010-4655(95)00084-S

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