Compact Basis Sets for Optical Rotation Calculations

Journal of Chemical Theory and Computation
Tal Aharon, Marco Caricato

Abstract

In this work, we present two compact basis sets optimized for the calculation of specific rotation: augD-3-21G and augT3-3-21G. They are obtained by combining the standard 3-21G basis set with the diffuse functions of aug-cc-pVDZ and aug-cc-pVTZ, respectively, followed by a reoptimization of the exponents of the diffuse functions. The exponent optimization is based on minimization of the root-mean-square relative error (RMSE) of the specific rotation computed at 589.3 nm (the sodium D line, [α]D) with CAM-B3LYP compared with the corresponding calculations using the full correlation-consistent basis sets. The training set comprises 21 chiral molecules with |[α]D| > 50 deg dm-1 (g/mL)-1. For augT3-3-21G, the functions with the highest angular momentum are neglected, so that augD-3-21G and augT3-3-21G are of the same size. The exponents are optimized for four common elements in chiral organic molecules (H, C, N, and O), while the original exponents are maintained for other elements. Tests are conducted on the training set with CAM-B3LYP at 450 and 633 nm and with B3LYP at 589.3 nm; furthermore, a similar comparison is performed on a control set containing 30 more chiral molecules. A comparison with the optical rotatory prediction ...Continue Reading

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Citations

Feb 3, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ramiro S Galeano CarranoStephan P A Sauer
Dec 23, 2020·Journal of Chemical Information and Modeling·Rafael MamedeJoao Aires-de-Sousa

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