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Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes

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journal contribution
posted on 2018-04-03, 00:00 authored by Suhwan Song, Min-Cheol Kim, Eunji Sim, Anouar Benali, Olle Heinonen, Kieron Burke
All-electron fixed-node diffusion Monte Carlo provides benchmark spin gaps for four Fe­(II) octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD­(T)) fail badly for the energy difference between their high- and low-spin states. Density-corrected DFT is both significantly more accurate and reliable and yields a consistent prediction for the Fe–Porphyrin complex.