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Focal-Point Analysis to Achieve Accurate CCSD(T) Data Set References for Static Polarizabilities.

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Static polarizability is an important ingredient for describing optical phenomena, intermolecular interactions, etc. It also offers a way to gauge the accuracy of the electronic structure methods. However, polarizability data… Click to show full abstract

Static polarizability is an important ingredient for describing optical phenomena, intermolecular interactions, etc. It also offers a way to gauge the accuracy of the electronic structure methods. However, polarizability data sets that include a large variety of species with high-quality reference data are still lacking. In this work, we calibrate the reference data of two existing data sets, HR46 (Hickey and Rowley J. Phys. Chem. A 2014, 118, 3678-3687.) and T145 (Thakkar et al. Chem. Phys. Lett. 2015, 635, 257-261.), consisting of molecules with sizes up to 15 atoms. We apply the focal-point analysis (FPA) to the isotropic and anisotropic polarizability calculations, achieving the MP2 correlation contribution by the complete basis set (CBS) extrapolation of aug-cc-pCV[Q5]Z, augmented by the CCSD(T) correlation contribution from the CBS extrapolation of aug-cc-pV[XY]Z with [XY] = [Q5], [TQ], and [DT], respectively, to accommodate the computation to the system size. We conclude that our reference data are close to the CCSD(T)/aug-cc-pCV[Q5]Z quality, which are beneficial to the future assessment and benchmark studies of other electronic structure methods, in particular, density functional approximations.

Keywords: reference data; analysis achieve; point analysis; focal point

Journal Title: Journal of chemical theory and computation
Year Published: 2023

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