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Atomic energy levels from configuration interaction calculations with relativistic corrections
Author(s) -
Fraga S.,
Fabian E. San,
Sordo J. A.,
Campillo M.,
Climenhaga J. D.,
Klobukowski M.
Publication year - 1989
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560350209
Subject(s) - configuration interaction , physics , relativistic quantum chemistry , energy (signal processing) , atomic units , atomic physics , computational physics , quantum mechanics , excited state
It is shown that configuration interaction calculations, with inclusion of the relativistic corrections, constitute an appropriate approach for the prediction of atomic energy levels and that results of experimental accuracy are possible given the availability of large‐scale, fast computers. The results obtained for He through F emphasize both the practical difficulties to be encountered and the possibility of predictions with less than 1% error.