Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] addz_v1_0.gz(65 Kbytes)|
|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_0|
Distribution 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|
|Keywords: Atomic physics, Structure, Complex atom, Hartree-fock method, Functions wave, Bound state, Energy level, Ls coupling.|
Nature of problem:
This program determines non-relativistic, numerical radial functions and computes energy levels in the Hartree-Fock approximation.
The new version of the program retains the design and structure of the previous one . The same self-consistent field method is used to solve the differential equation . Tables for Ref.  that define deviations of term energies from the average energy of the configuration Eav have been extended to include the partially filled f-subshells.
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).
The time required to execute the test case on a SUN Sparcstation 1 was 64.5 seconds.
|||C. Froese Fischer, Comput. Phys. Commun. 43 (1987) 355.|
|||C. Froese Fischer, The Hartree-Fock Method for Atoms: A Numerical Approach (Wiley, New York, 1977).|
|||John C. Slater, Quantum Theory of Atomic Structure, Vol II. (McGraw-Hill Book Company, New York, 1960).|
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