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)
本文描述了一种算法及相应的计算机程序，该程序能够数值求解（近乎精确）双原子分子受限开壳哈特里-福克和哈特里-福克-斯莱特模型中的方程。程序可求得给定不可约表示和自旋下最低能量本征态。
程序名称：2dhf
目录编号：ADEB_v1_0
问题性质
该程序能够找到双原子分子哈特里-福克和哈特里-福克-斯莱特方程的近乎精确解。可获取指定不可约表示和自旋的最低能量本征态。
Mendeley Data中 CPC 存档库中保存的此程序版本
ADEB_v1_0；2dhf；10.1016/0010-4655(96)00098-7
ADEB_v2_0；2dhf；10.1016/j.cpc.2012.09.033
此程序已从贝尔法斯特女王大学（1969-2018年）保存的 CPC 程序库中导入。
提供机构：
doi.org
