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

Published: 1 March 2013| Version 1 | DOI: 10.17632/6vbpk2x4nx.1
Contributor:
Jacek Kobus

Description

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

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Categories

Physical Chemistry, Molecular Physics, Computational Physics

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