2 papers
physics.chem-ph2026
Nodal error behind discrepancies between coupled cluster and diffusion Monte Carlo in hydrogen-bonded systems
S. Lambie, P. López-RÃos, D. Kats +1
The small magnitude and long-range character of non-covalent interactions pose a significant challenge for computational quantum chemical and electronic-structure methods alike. St…
physics.chem-ph2025
Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non covalent interaction energies in the A24 dataset
S. Lambie, C. Rickert, D. Usvyat +2
Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo…