3 papers
physics.chem-ph2024
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…
physics.chem-ph2022
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…
physics.chem-ph2020
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…