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Effects of basis set contraction on relativistic and Breit interaction energies
Author(s) -
Ishikawa Yasuyuki
Publication year - 1991
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.560400814
Subject(s) - basis set , relativistic quantum chemistry , contraction (grammar) , physics , gaussian , ionization , basis (linear algebra) , atomic physics , dirac equation , ionization energy , quantum electrodynamics , ion , quantum mechanics , molecule , mathematics , medicine , geometry
Abstract Relativistic self‐consistent field ( SCF ) calculations have been performed on a number of neutral and ionized atoms with basis sets of contracted and uncontracted Gaussian‐type functions. Both Dirac‐Fock and Dirac‐Fock‐Breit SCF calculations have been performed with the intent of observing to what extent basis set contraction affects the calculated relativistic and Breit interaction contributions to total atomic energy. It is found that extensive basis set contraction has relatively little effect on the calculated relativistic and Breit interaction energies.