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Symmetric group approach to relativistic CI. I. General formalism
Author(s) -
Flocke N.,
Barysz M.,
Karwowski J.,
Diercksen G. H. F.
Publication year - 1997
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/(sici)1097-461x(1997)61:1<1::aid-qua1>3.0.co;2-#
Subject(s) - formalism (music) , physics , relativistic quantum chemistry , theoretical physics , mathematical physics , classical mechanics , quantum mechanics , art , musical , visual arts
General formulas for matrix elements of spin‐dependent operators in a basis of spin‐adapted antisymmetrized products of orthonormal orbitals are derived. The resulting formalism may be applied to construction of the Hamiltonian matrices both for Pauli and for projected no‐pair relativistic configuration interaction methods. From a formal point of view, it is a generalization of the symmetric group approach to the CI method for the case of spin‐dependent Hamiltonians. © 1997 John Wiley & Sons, Inc.