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    Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes
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    Department of Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, de Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2004, 108, 25, 5479–5483
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    https://doi.org/10.1021/jp049043i
    Published May 28, 2004
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    Abstract

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    Spin state energies of iron complexes are important for biochemical applications such as the catalytic cycle of cytochrome P450. Due to the size of these systems and the presence of iron, accurate computational results can be obtained only with density functional theory (DFT). Validation of exchange−correlation (xc) DFT functionals for predicting the correct spin ground state of iron complexes is a rather unexplored area. In this contribution we report a systematic study on the performance of several xc functionals for seven iron complexes that are experimentally found to have either a low, intermediate, or high spin ground state. Standard xc functionals like LDA, BLYP, and PBE are found to disfavor high spin states, whereas hybrid and some meta-GGA functionals do provide the correct spin ground state for all molecules. Recently improved pure DFT functionals such as Handy's optimized exchange (OPTX) also perform well. The origin for the apparent performance of the DFT functionals has been addressed and seems to be related to the inclusion of fourth-order terms (s4) of the dimensionless (or reduced) density gradient s in the exchange functional.

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     Corresponding author. E-mail:  [email protected].

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    Tables with spin state energies using a frozen-core and all-electron TZP basis set, and using SCF and post-SCF formalisms. This material is available free of charge via the Internet at http://pubs.acs.org.

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2004, 108, 25, 5479–5483
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    Published May 28, 2004
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