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Manuscript Title: A non-relativistic SCF atomic program to compute one-electron
energies, total energies, and Slater integrals. | ||

Authors: J.H. Wood, M. Boring | ||

Program title: HERSKLZARE | ||

Catalogue identifier: AAKG_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 7(1974)73 | ||

Programming language: Fortran. | ||

Computer: CDC 6600. | ||

Operating system: SCOPE. | ||

RAM: 34K words | ||

Word size: 60 | ||

Keywords: Atomic physics, Structure, Self-consistent field, Herman-skillman, Hartree-fock-slater. | ||

Classification: 2.1. | ||

Revision history: | ||

Type | Tit
le | Reference |

correction | 000A CORRECTION 5/09/75 | See below |

Nature of problem:The program HERSKLZARE performs non-spin-polarized nonrelativistic self-consistent field calculations for atoms and ions through use of an approximate exchange potential (a number of different approximations are available to the program). Having calculated central field radial wave functions and eigenvalues, the total energy, I, F, G integrals etc, can be calculated. | ||

Solution method:The differential equations are solved by the Numerov method. Self- consistency is obtained by interaction. Integrals are calculated by Simpson's rule. | ||

Restrictions:There is provision for 12 orbitals (n,l); this can easily be expanded. | ||

Unusual features:There is provision for using a number of different exchange potentials in the program. Hartree-Fock parameters can be calculated from the one- electron wave functions. | ||

Running time:On the CDC 6600 a few seconds are required. | ||

CORRECTION SUMMARY | ||

Manuscript Title: A non-relativistic SCF atomic program to compute one-electron
energies, total energies and Slater integrals. (C.P.C. 7(1974)73). | ||

Authors: J.H. Wood, M. Boring | ||

Program title: 000A CORRECTION 5/09/75 | ||

Catalogue identifier: AAKG_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 10(1976)434 | ||

Classification: 2.1. |

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