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Matrix formulation of the generalized Hartree‐Fock methods
Author(s) -
Mestechkin M. M.,
Whyman G. E.
Publication year - 1974
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.560080105
Subject(s) - density matrix , matrix (chemical analysis) , spin density , spin (aerodynamics) , residual , mathematical physics , mathematics , physics , quantum mechanics , condensed matter physics , chemistry , thermodynamics , quantum , chromatography , algorithm
Spin‐projected one‐particle density and spin density matrices are presented as polynomials of suitable unprojected quantities with generalized Sasaki‐Ohno coefficients. Thus an explicit form of Harriman's theorems is given. For the two‐particle spatial density matrix an expansion in direct products of powers of unprojected residual electron and spin density matrices is given. For these basic matrices of the scheme the variational spin‐extended equations are formulated.