Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database

Authors: Yang Yang1*, Ka Un Lao1, David M. Wilkins2*, Andrea Grisafi2, Michele Ceriotti2, Robert A. DiStasio Jr.1

  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
  • Corresponding authors emails: yy692@cornell.edu, david.wilkins@epfl.ch

DOI10.24435/materialscloud:2019.0002/v1 (version v1, submitted on 19 January 2019)

How to cite this entry

Yang Yang, Ka Un Lao, David M. Wilkins, Andrea Grisafi, Michele Ceriotti, Robert A. DiStasio Jr., Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0002/v1.

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.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive entry.

Files

File name Size Description
qm7b_coords.xyz
MD5MD5: 3399181b203c2892d4eedb7817771370
7.5 MiB Extended XYZ file containing the coordinates of the 7211 molecules of the QM7b database, dressed by their dipole polarizabilities with CCSD, B3LYP-DFT and SCAN0-DFT (all computed using a d-aug-cc-pVDZ basis set).
showcase_1_coords.xyz
MD5MD5: 91baf424ff558d27754b8e7707f053f5
74.5 KiB Extended XYZ file containing the coordinates of 52 showcase molecules, dressed by their dipole polarizabilities with CCSD, B3LYP-DFT and SCAN0-DFT (all computed using a d-aug-cc-pVDZ basis set).
showcase_2_coords.xyz
MD5MD5: 3efab946d8a7882e41fc603684044ed9
19.0 KiB Extended XYZ file containing the coordinates of 12 showcase molecules, dressed by their dipole polarizabilities with CCSD and B3LYP-DFT (all computed using a d-aug-cc-pVDZ basis set).
README.txt
MD5MD5: 38a3026c16045555e1c5ca497a99bc15
1.6 KiB README file for this data.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External 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)

Keywords

dipole polarizability linear response coupled cluster density functional theory

Version history

19 January 2019 [This version]