A numerical Hartree-Fock program for diatomic molecules

Published: 1 January 1996| Version 1 | DOI: 10.17632/n7jcscxz7c.1
Jacek Kobus, Leif Laaksonen, Dage Sundholm


Abstract This paper describes an algorithm and a computer program which solves numerically (virtually exactly) equations of the restricted open-shell Hartree-Fock and Hartree-Fock-Slater model for diatomic molecules Title of program: 2dhf Catalogue Id: ADEB_v1_0 Nature of problem The program finds virtually exact solutions of the Hartree-Fock and Hartree-Fock-Slater equations for diatomic molecules. The lowest energy eignestates of a given irreducible representation and spin can be obtained. Versions of this program held in the CPC repository in Mendeley Data ADEB_v1_0; 2dhf; 10.1016/0010-4655(96)00098-7 ADEB_v2_0; 2dhf; 10.1016/j.cpc.2012.09.033 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics