Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases
Yang, Yang;Lao, Ka Un;Wilkins, David M.;Grisafi, Andrea;Ceriotti, Michele;DiStasio Jr., Robert A.
Description
Dipole polarizabilities (and other molecular properties) computed using linear response coupled cluster theory (LR-CCSD/d-aug-cc-pVDZ) and hybrid density functional theory (B3LYP/d-aug-cc-pVDZ, SCAN0/d-aug-cc-pVDZ, and B3LYP/d-aug-cc-pVTZ) for the 7,211 molecules in the QM7b database and the 52 molecules in the AlphaML showcase database.
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Publication Details
DOI
Publisher
Materials Cloud
Subfield
Atomic and Molecular Physics, and Optics
Field
Physics and Astronomy
Domain
Physical Sciences
Confidence Score
45%
Source
Scholar Data Model
Keywords
dipole polarizabilitylinear response coupled clusterdensity functional theory