Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database
Creators
- 1. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA
- 2. Laboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
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Description
Dipole polarizabilities, computed using linear response coupled cluster theory and density functional theory (using d-aug-cc-pVDZ basis set), for 7211 molecules from the QM7b dataset of small molecules and for 52 molecules from a showcase dataset.
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References
Journal reference (Paper in which this data is discussed; this is currently submitted to Sci. Data) Y. Yang, K. U. Lao, D. M. Wilkins, A. Grisafi, M. Ceriotti, and R. A. DiStasio Jr., "Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases," Sci. Data (submitted).
Journal reference (Paper in which this data is discussed; this was published on Proc. Natl. Acad. Sci. U. S. A.) D. M. Wilkins, A. Grisafi, Y. Yang, K. U. Lao, R. A. DiStasio Jr., and M. Ceriotti, "Accurate Molecular Polarizabilities with Coupled Cluster Theory and Machine Learning," Proc. Natl. Acad. Sci. USA 116, 3401 (2019)., doi: 10.1073/pnas.1816132116
Journal reference (Paper in which this data is discussed; this was published on Proc. Natl. Acad. Sci. U. S. A.) D. M. Wilkins, A. Grisafi, Y. Yang, K. U. Lao, R. A. DiStasio Jr., and M. Ceriotti, "Accurate Molecular Polarizabilities with Coupled Cluster Theory and Machine Learning," Proc. Natl. Acad. Sci. USA 116, 3401 (2019).