The Hartree-Fock perturbative approach to second-order properties is developed in terms of the uncoupled first-order density matrix. Apart from its theoretical interest, the present formulation is particularly suitable for computational purposes. The applications are to #960-electron systems: a comparison with coupled results for dipole polarizabilities, magnetic susceptibilities and shielding is also given.
Uncoupled Hartree-Fock perturbation theory for the density matrix: the second-order properties of conjugated molecules / Lazzeretti, Paolo. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 28:(1974), pp. 1389-1395.
Uncoupled Hartree-Fock perturbation theory for the density matrix: the second-order properties of conjugated molecules
LAZZERETTI, Paolo
1974
Abstract
The Hartree-Fock perturbative approach to second-order properties is developed in terms of the uncoupled first-order density matrix. Apart from its theoretical interest, the present formulation is particularly suitable for computational purposes. The applications are to #960-electron systems: a comparison with coupled results for dipole polarizabilities, magnetic susceptibilities and shielding is also given.
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