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Manuscript Title: General Hartree-Fock program. | ||

Authors: C.F. Fischer | ||

Program title: HF86 | ||

Catalogue identifier: AATK_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 43(1987)355 | ||

Programming language: Fortran. | ||

Computer: VAX 11/780. | ||

Operating system: VMS VERSION 4.4. | ||

RAM: 526K words | ||

Word size: 32 | ||

Keywords: Atomic physics, Structure, Numerical hartree-fock, Bound state, Schrodinger equation, Self-consistent field, Energy level, Spin orbit parameter. | ||

Classification: 2.1. | ||

Other versions: | ||

Cat
Id | Title | Reference |

ACQJ_v1_0 | MUTLI-CONFIGURATION HARTREE-FOCK | CPC 1(1969)151 |

ACRF_v1_0 | MCHF72 | CPC 4(1972)107 |

ACYA_v1_0 | MCHF77 | CPC 14(1978)145 |

Nature of problem:Numerical non-relativistic Hartree-Fock wavefunctions are determined for atoms in a bound state. These are used to predict a variety of atomic parameters. | ||

Solution method:The self-consistent field method of solution is employed. Two methods of solution of the differential equations are used, each improving only a single function at a time (Comp. Phys. Commun. 15(1977)221), and rotations are introduced explicitly to find an energy stationary with respect to a rotation of the orbital basis. Otherwise the procedures are essentially the same as those in MCHF77 (Comp. Phys. Commun. 14(1978)145). | ||

Restrictions:The configuration may have up to five open shells. | ||

Unusual features:The program is designed for interactive use. Fractional occupation numbers may be used to indicate a linear combination of two configurations differing by one electron. There is no restriction on the l-quantum number. A help facility is available and once the SCF calculation is complete, the user may request the evaluation of a variety of parameters. | ||

Running time:The CPU time on a VAX 11/780 for several cases is as follows: (i) He 1s2s **3S -- 5.95 seconds (ii) Ra (Z=88) 7s**2 ground state -- 3 min and 59 seconds. |

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