A numerical Hartree-Fock program for diatomic molecules
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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)
创建时间：
1996-01-01
