Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory

The Journal of Chemical Physics
Kristine Pierloot, Steven Vancoillie

Abstract

High-level ab initio calculations using multiconfigurational perturbation theory [complete active space with second-order perturbation theory (CASPT2)] were performed on the transition energy between the lowest high-spin (corresponding to (5T2g) in Oh) and low-spin (corresponding to 1A1g in Oh) states in the series of six-coordinated Fe(II) molecules [Fe(L)(NHS4)], where NHS4 is 2,2'-bis(2-mercaptophenylthio)diethylamine dianion and L=NH3, N2H4, PMe3, CO, and NO+. The results are compared to (previous and presently obtained) results from density functional theory (DFT) calculations with four functionals, which were already shown previously by Casida and co-workers [Fouqueau et al., J. Chem. Phys. 120, 9473 (2004); Ganzenmuller et al., ibid. 122, 234321 (2005); Fouqueau et al., ibid. 122, 044110 (2005); Lawson Daku et al., ChemPhysChem 6, 1393 (2005)] to perform well for the spin-pairing problem in these and other Fe(II) complexes, i.e., OLYP, PBE0, B3LYP, and B3LYP*. Very extended basis sets were used both for the DFT and CASPT2 calculations and were shown to be necessary to obtain quantitative results with both types of method. This work presents a sequel to a previous DFT/CASPT2 study of the same property in the complexes [Fe...Continue Reading

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Citations

Sep 26, 2009·The Journal of Chemical Physics·Mikaël KepenekianBoris Le Guennic
Jul 25, 2009·The Journal of Chemical Physics·Francesco AquilanteBjörn Olof Roos
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Methods Mentioned

BETA
three hybrid
x-ray diffraction

Software Mentioned

CAS
TURBOMOLE
OLYP
CASPT2
CD
rcc
CASSCF
GAUSSIAN03
MOLCAS
ANO

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