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Molecular integrals over the gauge‐including atomic orbitals. II. The Breit–Pauli interaction
Author(s) -
Ishida Kazuhiro
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc..10348
Subject(s) - physics , atomic orbital , slater type orbital , molecular orbital , quantum mechanics , molecular orbital theory , linear combination of atomic orbitals , spin–orbit interaction , pauli exclusion principle , operator (biology) , gauge (firearms) , complete active space , electron , quantum electrodynamics , classical mechanics , chemistry , molecule , biochemistry , repressor , transcription factor , gene , history , archaeology
Each accompanying coordinate expansion (ACE) formula is derived for each of the orbit–orbit interaction, the spin–orbit coupling, the spin–spin coupling, and the contact interaction integrals over the gauge‐including atomic orbitals (GIAOs) by the use of the solid harmonic gradient (SHG) operator. Each ACE formula is the general formula derived at the first time for each of the above molecular integrals over GIAOs. These molecular integrals are arising in the Breit–Pauli two‐electron interaction for a relativistic calculation. We may conclude that we can derive a certain ACE formula for any kind of molecular integral over solid harmonic Gaussian‐type orbitals by using the SHG operator. The present ACE formulas will be useful, for example, for a calculation of a molecule in a uniform magnetic field, for a relativistic calculation, and so on, with the GIAO as a basis function. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1874–1890, 2003