A Hartree-Fock Program for Atomic Structure Calculations
Description
The Hartree-Fock equations for a general open shell atom are described. The matrix equations that result when the single particle orbitals are written in terms of a linear combination of analytic basis functions are derived. Attention is paid to the complexities that occur when open shells are present. The specifics of a working FORTRAN program which is available for public use are described. The program has the flexibility to handle either Slater-type orbitals or Gaussian-type orbitals.
Collections | ANU Research Publications |
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Date published: | 1999 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/93652 |
Source: | Australian Journal of Physics |
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