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Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis

Scribano, Yohann; Benoit, David M.

Authors

Yohann Scribano

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Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry



Abstract

We adapt a variation-perturbation method to perform vibrational configuration interaction (VCI) calculations on large molecular systems. Starting from a self-consistent vibrational wave function, we use the vibrational configuration interaction with perturbation selected interactions (VCIPSI) algorithm to select an active VCI space iteratively. We then extend this approach to use a reduced-coupling description of potential energy surfaces. The accuracy of the method is tested on methane and benzoic acid molecules. The significant reduction in the size of the VCI basis obtained using the VCIPSI scheme does not affect the quality of the computed vibrational frequencies and reduces computational time dramatically.

Journal Article Type Article
Publication Date Jun 17, 2008
Journal CHEMICAL PHYSICS LETTERS
Print ISSN 0009-2614
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 458
Issue 4-6
Pages 384-387
APA6 Citation Scribano, Y., & Benoit, D. M. (2008). Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis. Chemical Physics Letters, 458(4-6), 384-387. https://doi.org/10.1016/j.cplett.2008.05.001
DOI https://doi.org/10.1016/j.cplett.2008.05.001
Keywords Self-consistent-field; Basis-sets; Molecular spectra
Publisher URL https://www.sciencedirect.com/science/article/pii/S0009261408006441?via%3Dihub
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