Classic Multiconfiguration-Dirac-Fock and Hartree-Fock-Relativistic Methods Integrated into a Program Package for the RAL-IBM Mainframe with Automatic Comparative Output
(Englisch)
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A Multi-Configuration-Dirac-Fock (MCDF) computer program written at Oxford University is adapted to interface with the Hartree-Fock-Relativistic (HFR) program written at Los Alamos and translated at RAL for the IBM mainframe computer. The two codes are integrated into a package which includes the Zeeman Laboratory Slater parameter optimization routines as well as new RAL routines to further process the HFR and MCDF output. To facilitate usage of the package, a description of the adaptions to MCDF and new output extensions is therefore included in the report. In addition, more details are given regarding HFR FORTRAN subroutines, and lists of Job Control Language (JCL) files for the complete package are provided. A comprehensive account of the input and output for the original MCDF program shows its optional capabilities. The instructions as to how to run the suite of programs supplement those in the earlier RAL report on the HFR and Hartree-XR package. (Copyright (c) Science and Engineering Research Council 1985).
Classic Multiconfiguration-Dirac-Fock and Hartree-Fock-Relativistic Methods Integrated into a Program Package for the RAL-IBM Mainframe with Automatic Comparative Output