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Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database

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/v2 [version v2]

Publication date: May 04, 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/v2 (2019), https://doi.org/10.24435/materialscloud:2019.0002/v2

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

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Files

File name Size Description
qm7b_coords.xyz
MD5md5:a0d313a486513690bb172da819a3f622
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
MD5md5:64977c9af2d70d0c2599144bfb2d9cef
71.0 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
MD5md5:10fde7e513594e0f3d982b6b3beaed01
3.6 KiB README file for this data.
CCSD_daDZ.tar.gz
MD5md5:b325df439ca1352291c07392519ea929
282.1 MiB Extended XYZ file containing the coordinates of 7211 molecules in QM7b database and 52 molecules in AlphaML database, dressed by their quantum physical properties (see the corresponding paper for details) computed at CCSD/daDZ level. All the corresponding output files are also attached.
B3LYP_daDZ.tar.gz
MD5md5:5368d7d83e471bd82acd9d02936cf0a3
140.6 MiB Extended XYZ file containing the coordinates of 7211 molecules in QM7b database and 52 molecules in AlphaML database, dressed by their quantum physical properties (see the corresponding paper for details) computed at B3LYP/daDZ level. All the corresponding output files are also attached.
B3LYP_daTZ.tar.gz
MD5md5:630a99578994968363ade9d63e6cb05c
242.6 MiB Extended XYZ file containing the coordinates of 7211 molecules in QM7b database and 52 molecules in AlphaML database, dressed by their quantum physical properties (see the corresponding paper for details) computed at B3LYP/daTZ level. All the corresponding output files are also attached.
SCAN0_daDZ.tar.gz
MD5md5:4dd8e182173135fda15f701dd3b2837c
96.9 MiB Extended XYZ file containing the coordinates of 7211 molecules in QM7b database and 52 molecules in AlphaML database, dressed by their quantum physical properties (see the corresponding paper for details) computed at SCAN0/daDZ level. All the corresponding output files are also attached. Note: the *_grnd.out files are for the ground state calculations.

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

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

Keywords

dipole polarizability linear response coupled cluster density functional theory

Version history:

2019.0002/v3 (version v3) Aug 13, 2019 DOI10.24435/materialscloud:2019.0002/v3
2019.0002/v2 (version v2) [This version] May 04, 2019 DOI10.24435/materialscloud:2019.0002/v2
2019.0002/v1 (version v1) Jan 19, 2019 DOI10.24435/materialscloud:2019.0002/v1