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The Effect of Basis Set Choice on the Accuracy of Small Molecule Vibrational Frequencies
EP22847
Poster Title: The Effect of Basis Set Choice on the Accuracy of Small Molecule Vibrational Frequencies
Submitted on 26 Mar 2015
Author(s): Cody E. Fagan, Larry S. Miller, Peter M. Smith
Affiliations: Westminster College Department of Chemistry
This poster was presented at Pittcon 2015
Poster Views: 1,207
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Poster Information
Abstract: In this work, we show the variance in basis set choice on the accuracy of vibrational frequencies (VF) in ten small molecules. The basis sets assessed are, cc-pVDZ, and cc- pVTZ by comparison to standards from the NIST experimental VF database in the Computational Chemistry Comparison and Benchmark Database (CCCBDB). Our results suggest that the most appropriate basis set choice is cc-pVTZ. We also look at the efficiency of Gaussian for each basis which is determined to have an average error of 0.0156% when using CCSD(T)/cc-pVTZ. We conclude that for small molecule VF, the most accurate choice is the CCSD(T)/cc-pVTZ combination.Summary: We showed how the variance on basis set choice impacts the accuracy of vibrational frequencies of several small molecules. References: (1) Lyakh,D.; Musial,M; Lotrich,V; Bartett,R. Chemical Reviews.
2012,112,182-243.
(2) Cramer, C. Essentials of Computational Chemistry theories and
models, 2nd ed,; John Wiley & Sons:West Sussex, 2004; pp
171-173
(3) Camiletti. G; Machado, S; Jorge, F. Journal of Computational
Chemistry. 2008,29,2434-2444.
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