A finite difference Hartree–Fock program for atoms and diatomic molecules

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Abstract
The newest version of the two-dimensional finite difference Hartree–Fock program for atoms and diatomic molecules is presented. This is an updated and extended version of the program published in this journal in 1996. It can be used to obtain reference, Hartree–Fock limit values of total energies and multipole moments for a wide range of diatomic molecules and their ions in order to calibrate existing and develop new basis sets, calculate (hyper)polarizabilities ( α z z , β z z z , γ z z z z ...

Title of program: 2dhf
Catalogue Id: ADEB_v2_0

Nature of problem
The program finds virtually exact solutions of the Hartree- Fock and density functional theory type equations for atoms, diatomic molecules and their ions. The lowest energy eigenstates of a given irreducible representation and spin can be obtained. The program can be used to perform one-particle calculations with (smooth) Coulomb and Krammers-Henneberger potentials and also DFT-type calculations using LDA or B88 exchange functionals and LYP or VWN correlations ones or the Self-Consistent Multip ...

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

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018）。

摘要
本文介绍了面向原子与双原子分子的二维有限差分哈特利-福克（Hartree–Fock）程序的最新版本。该程序是1996年发表于本期刊的程序的更新扩展版本，可用于获取各类双原子分子及其离子的总能量与多极矩的参考哈特利-福克极限值，以校准现有基组并开发新型基组；还可计算（超）极化率（α_zz、β_zzz、γ_zzzz……）。

程序名称：2dhf
目录编号：ADEB_v2_0

问题本质
本程序可求解原子、双原子分子及其离子的哈特利-福克与密度泛函理论（density functional theory）类方程的近似精确解，能够获取给定不可约表示与自旋的最低能量本征态。程序可用于开展带有（平滑）库仑势与克拉默斯-亨内贝格尔（Krammers-Henneberger）势的单粒子计算，也可使用LDA或B88交换泛函、LYP或VWN相关泛函，或自洽多极……开展密度泛函理论类计算。

本程序在Mendeley数据的CPC仓库中的版本：
ADEB_v1_0; 2dhf; 10.1016/0010-4655(96)00098-7
ADEB_v2_0; 2dhf; 10.1016/j.cpc.2012.09.033