Yang Yang^1*, Ka Un Lao¹, David M. Wilkins^2*, 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]

Publication date: Jan 19, 2019

How to cite this record

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 2019.0002/v1 (2019), https://doi.org/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

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.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

dipole polarizability linear response coupled cluster density functional theory