Programs in Physics & Physical Chemistry
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|Manuscript Title: General Hartree-Fock program.|
|Authors: C.F. Fischer|
|Program title: HF86|
|Catalogue identifier: AATK_v1_0|
Distribution 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.|
|ACQJ_v1_0||MUTLI-CONFIGURATION HARTREE-FOCK||CPC 1(1969)151|
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.
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).
The configuration may have up to five open shells.
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.
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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