An atomic Gaussian-type orbital roothaan-hartree-fock program

Published: 01-01-1983| Version 1 | DOI: 10.17632/mdk37zw86g.1
Contributors:
S. Huzinaga,
M. Klobukowski,
Y. Sakai

Description

Title of program: HSCF Catalogue Id: AAFI_v1_0 Nature of problem The non-relativistic Roothan-Hartree-Fock equations are set up and solved using an analytical basis of Gaussian-type orbitals. This provides atomic total energies and orbital energies in a given basis set which may be further used in analyzing results obtained in molecular calculations using the same basis set. Versions of this program held in the CPC repository in Mendeley Data AAFI_v1_0; HSCF; 10.1016/0010-4655(83)90098-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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