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Manuscript Title: Relativistic self-consistent field program for atoms and ions.
Authors: D.A. Liberman, D.T. Cromer, J.T. Waber
Program title: HEX
Catalogue identifier: AAKB_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 2(1971)107
Programming language: Fortran.
Computer: CDC 6600.
Operating system: SCOPE.
RAM: 13K words
Word size: 60
Peripherals: magnetic tape.
Keywords: Atomic physics, Structure, Self-consistent field, Dirac equation, Hartree-fock-slater, Dirac-slater.
Classification: 2.1.

Revision history:
Type Tit le Reference
correction 000A CORRECTION 11/08/71 See below
correction 000B CORRECTION 02/09/71 See below
correction 000CCORRECTION 18/11/74 See below

Nature of problem:
The program HEX performs self-consistent field calculations for atoms and ions using the Dirac operator in the one-electron equations. The radial wavefunctions, charge density, potential function, total energy, and electron binding energies of an atom or ion are available as output.

Solution method:
The differential equations are solved by standard numerical methods. Self-consistency is obtained by iteration.

Restrictions:
There is provision for 35 shells in the program. Instabilities may prevent convergence in some cases.

Unusual features:
There is provision for several types of potential function. Electron binding energies may be computed without reference to Koopman's theorem.

Running time:
On the CDC 6800 computer a few seconds to a few minutes are required in most cases.

CORRECTION SUMMARY
Manuscript Title: Relativistic self-consistent field program for atoms and ions. (C.P. C. 2(1971)107).
Authors: D.A. Liberman, D.T. Cromer, J.T. Waber
Program title: 000A CORRECTION 11/08/71
Catalogue identifier: AAKB_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 2(1971)471
Classification: 2.1.

CORRECTION SUMMARY
Manuscript Title: Relativistic self-consistent field program for atoms and ions. (C.P. C. 2(1971)107).
Authors: D.A. Liberman, D.T. Cromer, J.T. Waber
Program title: 000B CORRECTION 02/09/71
Catalogue identifier: AAKB_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 2(1971)471
Classification: 2.1.

CORRECTION SUMMARY
Manuscript Title: Relativistic self-consistent field program for atoms and ions. (C.P. C. 2(1971)107).
Authors: D.A. Liberman, D.T. Cromer, J.T. Waber
Program title: 000CCORRECTION 18/11/74
Catalogue identifier: AAKB_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 9(1975)129
Classification: 2.1.