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.

On the use of symmetry in first-order perturbed HF theory. II / Lazzeretti, Paolo; R., Zanasi. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 15:(1979), pp. 645-653.

On the use of symmetry in first-order perturbed HF theory. II

LAZZERETTI, Paolo;
1979

Abstract

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.
15
645
653
On the use of symmetry in first-order perturbed HF theory. II / Lazzeretti, Paolo; R., Zanasi. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 15:(1979), pp. 645-653.
Lazzeretti, Paolo; R., Zanasi
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/454588
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