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The VMFCI method: a flexible tool for solving the molecular vibration problem.

par Cassam-Chenaï, Patrick;Liévin, Jacques
Référence Journal of computational chemistry, 27, 5, page (627-640)
Publication Publié, 2006-04

Article révisé par les pairs

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Résumé :

The present article introduces a general variational scheme to find approximate solutions of the spectral problem for the molecular vibration Hamiltonian. It is called the "vibrational mean field configuration interaction" (VMFCI) method, and consists in performing vibrational configuration interactions (VCI) for selected modes in the mean field of the others. The same partition of modes can be iterated until self-consistency, generalizing the vibrational self-consistent field (VSCF) method. As in contracted-mode methods, a hierarchy of partitions can be built to ultimately contract all the modes together. So, the VMFCI method extends the traditional variational approaches and can be included in existing vibrational codes based on the latter approaches. The flexibility and efficiency of this new method are demonstrated on several molecules of atmospheric interest.