A-VCI: a flexible method to efficiently compute vibrational spectra

Abstract : The Adaptive Vibrational Configuration Interaction (A-VCI) algorithm has been introduced as a new method to efficiently reduce the dimension of the set of basis functions used in a Vibrational Configuration Interaction (VCI) process. It is based on the construction of nested basis for the discretization of the Hamiltonian operator according to a theoretical criterion that ensures the convergence of the method. The purpose of this paper is to study the properties and outline the performance details of the main steps of the algorithm. New parameters have been incorporated to increase flexibility, and their influence have been thoroughly investigated. The robustness and reliability of the method are demonstrated for the computation of the vibrational spectrum up to $3000$ cm$^{-1}$ of a widely studied $6$-atom molecule (acetonitrile). Our results are compared to the most accurate up to date computation, and we also give a new reference calculation for future work on this system. The algorithm has also been applied to a more challenging $7$-atom molecule (ethylene oxide). The computed spectrum up to $3200$ cm$^{-1}$ is the most accurate computation that exists today on such a system.
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Contributor : Olivier Coulaud <>
Submitted on : Thursday, March 9, 2017 - 2:52:40 PM
Last modification on : Sunday, April 7, 2019 - 2:50:03 PM
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Isabelle Baraille, Didier Bégué, Olivier Coulaud, Vincent Le Bris, Marc Odunlami. A-VCI: a flexible method to efficiently compute vibrational spectra. [Research Report] RR-9043, Inria. 2017, pp.35. ⟨hal-01485877⟩

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