Uncoupled Hartree-Fock perturbation theory for the density matrix: the second-order properties of conjugated molecules
- 1 December 1974
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 28 (6) , 1389-1395
- https://doi.org/10.1080/00268977400102671
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 π-electron systems: a comparison with coupled results for dipole polarizabilities, magnetic susceptibilities and shielding is also given.Keywords
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