Prediction of Fundamental Vibrational Frequencies and Infrared Intensities: a Benchmark Study

Details Prediction of Fundamental Vibrational Frequencies and Infrared Intensities: a Benchmark Study Prediction of Fundamental Vibrational Frequencies and Infrared Intensities: a Benchmark Study

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..confefb10v&link_type=abstract

"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec

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In this work we investigate the performance of second-order vibrational perturbation theory (VPT2) using force fields computed at the fc-CCSD(T) level in conjunction with different double-, triple-, and quadruple-ζ basis sets for the prediction of fundamental vibrational frequencies and infrared intensities. A benchmark study comprising more than thirty small and medium sized molecules illustrates the accuracy and limitations of the presented scheme.
Atomic natural orbital (ANOY, Y=0,1,2) [J. Almlöf and P. R. Taylor, J. Chem. Phys. 86, 4070 (1987)] and correlation-consistent (cc-pVXZ, X=D,T,Q) [T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)] basis sets.

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