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On the use of symmetry in first‐order perturbed HF theory. II
Author(s) -
Lazzeretti Paolo,
Zanasi Riccardo
Publication year - 1979
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.560150608
Subject(s) - quadrupole , coupling constant , symmetry (geometry) , tensor (intrinsic definition) , generalization , spin (aerodynamics) , dipole , order (exchange) , rank (graph theory) , coupling (piping) , physics , chemistry , magnetic dipole , mathematical physics , quantum mechanics , computational chemistry , mathematical analysis , mathematics , thermodynamics , combinatorics , materials science , pure mathematics , geometry , finance , metallurgy , economics
A method is described whereby molecular symmetry is employed to reduce the number of two‐electron integrals in perturbed Hartree–Fock calculations of second‐order properties. The method is a generalization of the Dacre–Elder procedure. First‐ and second‐rank perturbing tensor operators are examined in the coupled HF approach to electric dipole polarizabilities, magnetic susceptibilities, quadrupole polarizabilities, and spin‐dopolar contributions to spin–spin coupling constants. The procedure sketched here permits a large saving of computer efforts, which is shown by some illustrative examples.