4 papers · 1 filter
Influence of Three-Body Effects on Halogen Bonding
Sharon A. Ochieng, Konrad Patkowski
We construct a new noncovalent benchmark dataset 3BXB that combines halogen-bonded bimolecular complexes from the SH250 dataset [Kriz and Rezac, Phys. Chem. Chem. Phys. 2022, 24, 1…
Range separation of the interaction potential in intermolecular and intramolecular symmetry-adapted perturbation theory
Du Luu, Clemence Corminboeuf, Konrad Patkowski
Symmetry-adapted perturbation theory (SAPT) is a popular and versatile tool to compute and decompose noncovalent interaction energies between molecules. The intramolecular SAPT (IS…
Overcoming Artificial Multipoles in Intramolecular Symmetry-Adapted Perturbation Theory
Du Luu, Konrad Patkowski
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connecte…
Efficient density-fitted explicitly correlated dispersion and exchange dispersion energies
Monika Kodrycka, Konrad Patkowski
The leading-order dispersion and exchange-dispersion terms in symmetry-adapted perturbation theory (SAPT), and , suffer from slow co…