Efficient basis selection for the computation of vibrational spectrum

Abstract : We propose here an efficient method to define an approximation subspace to compute the first vibrational frequencies of the molecular Hamiltonian which are those of interest in the experimental results.
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https://hal.archives-ouvertes.fr/hal-01200748
Contributor : Romain Garnier <>
Submitted on : Thursday, September 17, 2015 - 10:18:55 AM
Last modification on : Thursday, January 11, 2018 - 6:22:35 AM
Long-term archiving on : Tuesday, December 29, 2015 - 7:41:39 AM

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  • HAL Id : hal-01200748, version 1

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Romain Garnier, Vincent Le Bris, Marc Odunlami, Didier Bégué, Isabelle Baraille, et al.. Efficient basis selection for the computation of vibrational spectrum. 10th European Conference on Computational Chemistry, Aug 2015, Fulda, Germany. ⟨hal-01200748⟩

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