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Benchmarking Correlation-Consistent Basis Sets for Frequency-Dependent Polarizabilities with Multiresolution Analysis
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DOI：10.1021/acs.jctc.4c00394.png)
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Abstract
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This paper presents the first converged frequency-dependent HF polarizability results for general molecules, on a set of 89 closed-shell atoms and molecules. The solver employs multiresolution analysis (MRA) in a multiwavelet basis to compute both ground and response states to a guaranteed precision, which are validated against independent numerical grid calculations on atoms and linear molecules. The MRA ground-state energies and response properties are used to evaluate results in correlation-consistent basis sets up to 5Z augmented with either single or double diffuse functions and core-polarization functions. Systematic trends are revealed through consideration of chemical composition as well as the use of machine learning to cluster convergence trends, the latter suggesting the possibility of learning and correcting basis-set error.
Keywords:
GAUSSIAN-BASIS SETS
DENSITY-FUNCTIONAL THEORY
QUANTUM-CHEMISTRY
MOLECULAR CALCULATIONS
MULTIWAVELET BASES
HARTREE-FOCK
BORON
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