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.
Pubblicazioni consigliate
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris
