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materialscloud:2019.0002/v1
Published January 19, 2019 | Version v1
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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 in the proofs stage, and when a DOI is available this will be included.)
D. M. Wilkins, A. Grisafi, Y. Yang, K.-U. Lao, R. A. DiStasio Jr., M. Ceriotti, accepted by Proc. Natl. Acad. Sci. (2018)