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

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

Authors:
 [1];  [1]; ORCiD logo [1]; ORCiD logo; ORCiD logo;  [2]
  1. Department of Chemistry, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 03722, Korea
  2. Departments of Chemistry and of Physics, University of California, Irvine, California 92697, United States
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1441146
DOE Contract Number:
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Theory and Computation; Journal Volume: 14; Journal Issue: 5
Country of Publication:
United States
Language:
English

Citation Formats

Song, Suhwan, Kim, Min-Cheol, Sim, Eunji, Benali, Anouar, Heinonen, Olle, and Burke, Kieron. Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes. United States: N. p., 2018. Web. doi:10.1021/acs.jctc.7b01196.
Song, Suhwan, Kim, Min-Cheol, Sim, Eunji, Benali, Anouar, Heinonen, Olle, & Burke, Kieron. Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes. United States. doi:10.1021/acs.jctc.7b01196.
Song, Suhwan, Kim, Min-Cheol, Sim, Eunji, Benali, Anouar, Heinonen, Olle, and Burke, Kieron. Thu . "Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes". United States. doi:10.1021/acs.jctc.7b01196.
@article{osti_1441146,
title = {Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes},
author = {Song, Suhwan and Kim, Min-Cheol and Sim, Eunji and Benali, Anouar and Heinonen, Olle and Burke, Kieron},
abstractNote = {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},
doi = {10.1021/acs.jctc.7b01196},
journal = {Journal of Chemical Theory and Computation},
number = 5,
volume = 14,
place = {United States},
year = {Thu Mar 22 00:00:00 EDT 2018},
month = {Thu Mar 22 00:00:00 EDT 2018}
}