Benchmarking Correlation-Consistent Basis Sets for Frequency-Dependent Polarizabilities with Multiresolution Analysis

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.