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Manuscript Title: Extension of the HF program to partially filled f-subshells. | ||

Authors: G. Gaigalas, C.F. Fischer | ||

Program title: HF96 | ||

Catalogue identifier: ADDZ_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 98(1996)255 | ||

Programming language: Fortran. | ||

Computer: SUN Sparcstation 1. | ||

Operating system: Sun UNIX. | ||

RAM: 449K words | ||

Word size: 32 | ||

Peripherals: disc. | ||

Keywords: Atomic physics, Structure, Complex atom, Hartree-fock method, Functions wave, Bound state, Energy level, Ls coupling. | ||

Classification: 2.1. | ||

Other versions: | ||

Cat
Id | Title | Reference |

AATK_v1_0 | HF86 | CPC 43(1987)355 |

Nature of problem:This program determines non-relativistic, numerical radial functions and computes energy levels in the Hartree-Fock approximation. | ||

Solution method:The new version of the program retains the design and structure of the previous one [1]. The same self-consistent field method is used to solve the differential equation [2]. Tables for Ref. [3] that define deviations of term energies from the average energy of the configuration Eav have been extended to include the partially filled f-subshells. | ||

Restrictions:Only one or two open subshells are allowed. Any number of s, p, d and f electrons are allowed in the case of one open subshell. In the two open subshell case, the program can calculate the term dependent energy expression only for the following configurations: 1. (ns)(n'l)**N, where l=0,1,2,3, 2. (np)**N(n'l), where l=0,1,2,3,... , 3. (nf)(n'd). | ||

Running time:The time required to execute the test case on a SUN Sparcstation 1 was 64.5 seconds. | ||

References: | ||

[1] | C. Froese Fischer, Comput. Phys. Commun. 43 (1987) 355. | |

[2] | C. Froese Fischer, The Hartree-Fock Method for Atoms: A Numerical Approach (Wiley, New York, 1977). | |

[3] | John C. Slater, Quantum Theory of Atomic Structure, Vol II. (McGraw-Hill Book Company, New York, 1960). |

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