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A Dirac–Fock self‐consistent field method for closed‐shell molecules including Breit interaction
Author(s) -
Mohanty Ajaya K.
Publication year - 1992
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.560420409
Subject(s) - spinor , physics , coulomb , formalism (music) , open shell , quantum mechanics , configuration interaction , gaussian , fourier transform , basis (linear algebra) , electron , quantum electrodynamics , atomic physics , molecule , art , musical , geometry , mathematics , visual arts
We present a method for including the Breit interaction in relativistic self‐consistent field calculations for closed‐shell molecular systems using atomic basis spinors of kinetically balanced Gaussian‐type functions. The method extends the formalism described in a previous paper [A. Mohanty and E. Clementi, Int. J. Quantum Chem. 39 , 487–517 (1991)] that dealt with the two‐electron effect due to Coulomb interaction only. It is shown that both frequency‐dependent and frequency‐independent Breit interactions can be treated on equal footing, and the corresponding matrix elements are evaluated following the well‐known Fourier transform technique applied to electron repulsion integral evaluation in nonrelativistic molecular calculations.