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

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

Research output: Contribution to journalArticle

14 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

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Discrete Fourier transforms
Ligands
ligands
Porphyrins
porphyrins
Electrons
predictions
electrons
energy

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

Song, Suhwan ; Kim, Min Cheol ; Sim, Eun Ji ; Benali, Anouar ; Heinonen, Olle ; Burke, Kieron. / Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes. In: Journal of Chemical Theory and Computation. 2018 ; Vol. 14, No. 5. pp. 2304-2311.
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Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes. / Song, Suhwan; Kim, Min Cheol; Sim, Eun Ji; Benali, Anouar; Heinonen, Olle; Burke, Kieron.

In: Journal of Chemical Theory and Computation, Vol. 14, No. 5, 08.05.2018, p. 2304-2311.

Research output: Contribution to journalArticle

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AU - Burke, Kieron

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