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Dispersion Energy from the Time-Independent Coupled-Cluster Polarization Propagator.

Piotr S Żuchowski1, Robert Moszynski2

  • 1Faculty of Physics, Astronomy and Applied Informatics, Institute of Physics, Nicolas Copernicus University in Torun, Grudziadzka 5/7, Torun87-100, Poland.

Journal of Chemical Theory and Computation
|February 3, 2023
PubMed
Summary

We developed a new CCPP2(T) method for calculating dispersion energy. This approach accurately predicts dispersion interactions, even for complex systems, offering a systematically improvable theory.

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