A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
John A. Jr. Montgomery, Michael J. Frisch, Joseph W. Ochterski, George A. Petersson
The Journal of Chemical Physics · 1999 · 2,755 citations
Abstract
The recently introduced complete basis set, CBS-Q, model chemistry is modified to use B3LYP hybrid density functional geometries and frequencies, which give both improved reliability (maximum error for the G2 test set reduced from 3.9 to 2.8 kcal/mol) and increased accuracy (mean absolute error reduced from 0.98 to 0.87 kcal/mol), with little penalty in computational speed. The use of a common method for geometries and frequencies makes the modified model applicable to transition states for chemical reactions.
Cite this paper
Montgomery, J. A. J., Frisch, M. J., Ochterski, J. W., & Petersson, G. A. (1999). A complete basis set model chemistry. VI. Use of density functional geometries and frequencies. The Journal of Chemical Physics, 110(6), 2822–2827. https://doi.org/10.1063/1.477924
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