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A comparison of two methods for selecting vibrational configuration interaction spaces on a heptatomic system: ethylene oxide.

par Bégué, Didier;Gohaud, Neil;Pouchan, Claude;Cassam-Chenaï, Patrick;Liévin, Jacques
Référence The Journal of Chemical Physics, 127, 16, page (164115)
Publication Publié, 2007-10

Article révisé par les pairs

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Résumé :

Two recently developed methods for solving the molecular vibrational Schrodinger equation, namely, the parallel vibrational multiple window configuration interaction and the vibrational mean field configuration interaction, are presented and compared on the same potential energy surface of ethylene oxide, c-C(2)H(4)O. It is demonstrated on this heptatomic system with strong resonances that both approaches converge towards the same fundamental frequencies. This confirms their ability to tackle the vibrational problem of large molecules for which full configuration interaction calculations are not tractable.