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Updated: Mar 17, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical

Bun Chan1, Leo Radom1

  • 1School of Chemistry and ARC Centre of Excellence for Free Radical Chemistry and Biotechnology, University of Sydney , Sydney, New South Wales 2006, Australia.

Journal of Chemical Theory and Computation
|July 30, 2016
PubMed
Summary

New double-hybrid density functional theory (DH-DFT) methods offer improved accuracy and robustness for calculating thermochemical quantities. The DSD-PBE-P86/aug'-cc-pVTZ+d combination is recommended for geometry optimization and frequency calculations in high-level composite methods.

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