Abstract
While density functional theory (DFT) is often an accurate and efficient methodology for evaluating molecular properties such as energies and multipole moments, this approach often yields larger errors for response properties such as the dipole polarizability (α), which describes the tendency of a molecule to form an induced dipole moment in the presence of an electric field. In this work, we provide static α tensors (and other molecular properties such as total energy components, dipole and quadrupole moments, etc.) computed using quantum chemical (QC) and DFT methodologies for all 7,211 molecules in the QM7b database. We also provide the same quantities for the 52 molecules in the AlphaML showcase database, which includes the DNA/RNA nucleobases, uncharged amino acids, several open-chain and cyclic carbohydrates, five popular pharmaceutical molecules, and 23 isomers of C8Hn. All QC calculations were performed using linear-response coupled-cluster theory including single and double excitations (LR-CCSD), a sophisticated approach for electron correlation, and the d-aug-cc-pVDZ basis set to mitigate basis set incompleteness error. DFT calculations employed the B3LYP and SCAN0 hybrid functionals, in conjunction with d-aug-cc-pVDZ (B3LYP and SCAN0) and d-aug-cc-pVTZ (B3LYP).
Original language | English |
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Article number | 152 |
Number of pages | 10 |
Journal | Scientific Data |
Volume | 6 |
DOIs | |
Publication status | Published - 19 Aug 2019 |
Keywords
- Coupled Cluster Theory
- Density Functional Theory
- Dipole Polarizability
ASJC Scopus subject areas
- Statistics and Probability
- Information Systems
- Education
- Computer Science Applications
- Statistics, Probability and Uncertainty
- Library and Information Sciences
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Dataset for "Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and MuML showcase datasets"
Veit, M. (Creator), Wilkins, D. (Creator), Yang, Y. (Creator), DiStasio, R. A. (Creator) & Ceriotti, M. (Creator), Materials Cloud, 10 Jun 2020
DOI: https://doi.org/10.24435/materialscloud:2k-3h
Dataset
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Dataset for "Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases"
Yang, Y. (Creator), Lao, K. U. (Creator), Wilkins, D. (Creator), Grisafi, A. (Creator), DiStasio, R. A. (Creator) & Ceriotti, M. (Creator), Materials Cloud, 2019
DOI: https://doi.org/10.24435/materialscloud:2019.0002/v3
Dataset