A method for the determination of the symmetry of first-order vectors in Hartree-Fock perturbation theory is developed. This leads to the definition of symmetry-adapted basis vectors to be employed at first order in the perturbation. It is shown that computer time can be saved, to some extent, in the calculation of second-order properties, by exploiting molecular symmetry. Specific examples are given for methane, ammonia, and water.
On the use of symmetry in first-order perturbed Hartree-Fock theory / Lazzeretti, Paolo. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 13:(1978), pp. 375-390.
On the use of symmetry in first-order perturbed Hartree-Fock theory
LAZZERETTI, Paolo
1978
Abstract
A method for the determination of the symmetry of first-order vectors in Hartree-Fock perturbation theory is developed. This leads to the definition of symmetry-adapted basis vectors to be employed at first order in the perturbation. It is shown that computer time can be saved, to some extent, in the calculation of second-order properties, by exploiting molecular symmetry. Specific examples are given for methane, ammonia, and water.
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