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Related Experiment Video

Updated: Dec 10, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation.

Marc de Wergifosse1, Jakob Seibert1, Stefan Grimme1

  • 1Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Beringstr. 4, 53115 Bonn, Germany.

The Journal of Chemical Physics
|September 3, 2020
PubMed
Summary

Simplified time-dependent density functional theory (sTD-DFT) now calculates optical rotation efficiently. This method offers good agreement with experiments for large molecules, accelerating quantum chemistry applications.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry

Background:

  • Accurate calculation of optical rotation is crucial for understanding molecular properties.
  • Existing methods like time-dependent density functional theory (TD-DFT) can be computationally expensive for large systems.

Purpose of the Study:

  • To extend the simplified time-dependent density functional theory (sTD-DFT) method for calculating optical rotation.
  • To provide a computationally efficient alternative for screening large sets of molecular conformers.

Main Methods:

  • Implementation of an extended sTD-DFT scheme for optical rotation calculations.
  • Benchmarking the new method against experimental data for 42 compounds (OR45 set), 13 helicene derivatives, and one biomolecular system.

Main Results:

  • The sTD-DFT method shows good quantitative agreement with experimental optical rotations for valence-dominated responses (e.g., conjugated π-systems).
  • Achieved 1-3 orders of magnitude speed-up compared to standard TD-DFT.
  • Reasonable agreement for Rydberg state dominated responses in smaller molecules.

Conclusions:

  • The extended sTD-DFT method provides an efficient and accurate approach for calculating optical rotation.
  • The new implementation enables calculations for systems up to 1000 atoms, facilitating studies of flexible biomolecules.