2 papers
physics.chem-ph2026
First application of the transcorrelated method to noncovalent interactions: The A24 dataset
Johannes Hauskrecht, Stephanie Lambie, Evelin Martine Corvid Christlmaier +3
We present the first application of transcorrelated (TC) coupled-cluster (CC) theory to noncovalent interactions within the xTC approximation. The method is assessed for the A24 da…
physics.chem-ph2024
On the applicability of CCSD(T) for dispersion interactions in large conjugated systems
S. Lambie, D. Kats, D. Usyvat +1
In light of the recent discrepancies reported between fixed node diffusion Monte Carlo and local natural orbital coupled cluster with single, double and perturbative triples (CCSD(…