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This study introduces a novel computational method for calculating frequency-dependent polarizability in molecules. This approach ensures high precision and reveals systematic trends, paving the way for improved theoretical chemistry predictions.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate calculation of molecular properties is crucial for understanding chemical phenomena.
  • Frequency-dependent polarizability is a key property influencing molecular interactions and spectroscopy.
  • Previous methods faced challenges in achieving converged, high-precision results for diverse molecular systems.

Purpose of the Study:

  • To present the first converged frequency-dependent Hartree-Fock (HF) polarizability results for a wide range of molecules.
  • To introduce and validate a novel computational solver based on multiresolution analysis (MRA).
  • To explore systematic trends in polarizability and investigate the potential for machine learning in error correction.

Main Methods:

  • Employed multiresolution analysis (MRA) in a multiwavelet basis to compute ground and response states.
  • Validated computational results against independent numerical grid calculations for atoms and linear molecules.
  • Utilized correlation-consistent basis sets up to 5Z, augmented with diffuse and core-polarization functions.

Main Results:

  • Achieved converged frequency-dependent HF polarizability for 89 closed-shell atoms and molecules.
  • Demonstrated guaranteed precision through validation against independent calculations.
  • Identified systematic trends in polarizability based on chemical composition.
  • Showcased the potential of machine learning to cluster convergence trends and correct basis-set errors.

Conclusions:

  • The MRA-based solver provides a robust and precise method for calculating molecular polarizability.
  • Systematic trends in polarizability can be effectively analyzed and potentially predicted.
  • Machine learning offers a promising avenue for mitigating basis-set errors in quantum chemical calculations.