A Hartree-Fock program for atomic structure calculations

Authors
Citation
J. Mitroy, A Hartree-Fock program for atomic structure calculations, AUST J PHYS, 52(6), 1999, pp. 973-997
Citations number
34
Categorie Soggetti
Physics
Journal title
AUSTRALIAN JOURNAL OF PHYSICS
ISSN journal
00049506 → ACNP
Volume
52
Issue
6
Year of publication
1999
Pages
973 - 997
Database
ISI
SICI code
0004-9506(1999)52:6<973:AHPFAS>2.0.ZU;2-3
Abstract
The Hartree-Fock equations for a general open shell atom are described. The matrix equations that result when the single particle orbitals are written in terms of a linear combination of analytic basis functions are derived. Attention is paid to the complexities that occur when open shells are prese nt. The specifics of a working FORTRAN program which is available for publi c use are described. The program has the flexibility to handle either Slate r-type orbitals or Gaussian-type orbitals.