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

Suhwan Song, Min Cheol Kim, Eunji Sim, Anouar Benali, Olle Heinonen, Kieron Burke

Research output: Contribution to journalArticle

22 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)2304-2311
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume14
Issue number5
DOIs
Publication statusPublished - 2018 May 8

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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