DeepQMC benchmarks excited states of C2 and methylenimmonium against high-level references
FrankNoeBerlin · x · 2026-11-07
Frank Noé shared new DeepQMC benchmark results: the three lowest singlet potential energy surfaces of the CH2NH2+ cation across C–N bond lengths (1.2–1.54 Å) and torsion angles (0–90°), plus the eight lowest electronic states of the carbon dimer over 10 bond lengths (1.0–1.9 Å), closely matching semistochastic heat-bath CI, MR–CISD, and NEVPT2 references.
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