Perturbative solution of the RPA equation. An application to the calculation of rotational strengths |
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Authors: | Jean-Pierre Flament Henri-Pierre Gervais |
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Institution: | (1) Groupe de Chimie Théorique, Laboratoire de Synthèse Organique, Ecole Polytechnique, F-91128 Palaiseau, France |
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Abstract: | The RPA equation is solved by perturbation in Møller-Plesset (MP) and Epstein-Nesbet (EN) partitions, which are first compared on a specific example. To still accelerate the faster one (EN), a third scheme is proposed, which involves preliminary diagonalization within a limited subset
, followed by usual EN perturbation between
and the rest of the whole configuration space. Criteria for the choice of
are given. |
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Keywords: | Perturbation theory RPA Rotational strengths Carbonyl chromophores Norcamphor |
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