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physics.chem-ph2025★ 1 cited
Nodal error behind discrepancies between coupled cluster and diffusion Monte Carlo in hydrogen-bonded systems
S. Lambie, P. López-Ríos, 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…
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(…