Frank Noe shares DeepQMC results for rubredoxin Fe(SH)4 cluster spin-crossing surfaces
FrankNoeBerlin · x · 2026-11-07
Frank Noe (Freie Universität Berlin) posted new DeepQMC (deep-learning quantum Monte Carlo) results: triplet–quintet crossing surfaces for the rubredoxin Fe(SH)₄²⁻ iron–sulfur cluster along the twist angle from 9.1° (planar) to 89.9° (tetrahedral) across 11 geometries, plus PBE validation of the Fe(SH)₄²⁻ reduction against Fe(SCH₃)₄²⁻. The shared plots show DeepQMC energies tracking CCSD(T)/TZ references closely; earlier work shown includes methylenimmonium CH₂NH₂⁺ potential energy surfaces compared against MR-CISD14 and NEVPT2 benchmarks.
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