Single configuration Dirac-Fock atom code

2019-12-06T07:43:40Z (GMT) by A.L. Ankudinov S.I. Zabinsky J.J. Rehr
Abstract A single configuration version of the multiconfigurational Dirac-Fock atomic code of Desclaux has been developed into an automated FORTRAN 77 subroutine, requiring only the atomic number as input. The output contains energies, wavefunctions, densities and other data similar to that in atomic structure tables. Title of program: SINGLE CONFIGURATION DIRAC-FOCK Catalogue Id: ADEA_v1_0 Nature of problem A single configuration version of the multiconfigurational Dirac-Fock atomic code of Desclaux [1] has been developed into an automated Fortran 77 subroutine, requiring only the atomic number as input. The output contains energies, wavefunctions, densities and other data similar to that in atomic structure tables. Versions of this program held in the CPC repository in Mendeley Data ADEA_v1_0; SINGLE CONFIGURATION DIRAC-FOCK; 10.1016/0010-4655(96)00097-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)