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

J Chem Theory Comput. 2018 May 8;14(5):2304-2311. doi: 10.1021/acs.jctc.7b01196. Epub 2018 Apr 12.

Abstract

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.