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A multiconfigurational SCF computational method for the resolution of the vibrational Schrödinger equation in polyatomic molecules

par Culot, F.;Liévin, Jacques
Référence Theoretica chimica acta, 89, 4, page (227-250)
Publication Publié, 1994-11

Article révisé par les pairs

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Résumé :

A new variational method for solving the molecular vibration problem is proposed. The so-called VMCSCF method (vibrational multiconfigurational self-consistent field) is based on the super-CI algorithm, previously developed in the framework of electronic ab initio calculations. This approach makes direct use of the generalised Brillouin theorem to ensure self-consistency. The method is dedicated to the study of strongly interacting states (vibrational resonances), which are one of the main sources of perturbation in vibrational spectra. The interest of the method to tackle resonance interactions is illustrated by means of test calculations performed on the water and formaldehyde molecules. © 1994 Springer-Verlag.