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

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

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 m...

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Veröffentlicht in:Journal of chemical theory and computation 2018-05, Vol.14 (5), p.2304-2311
Hauptverfasser: Song, Suhwan, Kim, Min-Cheol, Sim, Eunji, Benali, Anouar, Heinonen, Olle, Burke, Kieron
Format: Artikel
Sprache:eng
Schlagworte:
Approximation
Basis sets
Benchmarks
Coordination compounds
Energy
Fourier transforms
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Organic chemistry
Quantum chemistry
Wave function
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Zusammenfassung: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.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.7b01196