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