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Spin-crossover complexes: Self-interaction correction vs density correction
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DOI：10.1063/5.0128950.png)
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Abstract
En 中文
Complexes containing a transition metal atom with a 3d(4)-3d(7) electron configuration typically have two low-lying, high-spin (HS) and low-spin (LS) states. The adiabatic energy difference between these states, known as the spin-crossover energy, is small enough to pose a challenge even for electronic structure methods that are well known for their accuracy and reliability. In this work, we analyze the quality of electronic structure approximations for spin-crossover energies of iron complexes with four different ligands by comparing energies from self-consistent and post-self-consistent calculations for methods based on the random phase approximation and the Fermi-Lowdin self-interaction correction. Considering that Hartree-Fock densities were found by Song et al., J. Chem. Theory Comput. 14, 2304 (2018), to eliminate the density error to a large extent, and that the Hartree-Fock method and the Perdew-Zunger-type self-interaction correction share some physics, we compare the densities obtained with these methods to learn their resemblance. We find that evaluating non-empirical exchange-correlation energy functionals on the corresponding self-interaction-corrected densities can mitigate the strong density errors and improves the accuracy of the adiabatic energy differences between HS and LS states.
Keywords:
STRUCTURAL DIFFERENCES
FUNCTIONAL THEORY
STATE ENERGETICS
ELECTRON-GAS
ACCURATE
ENERGY
DFT
PARADOX
CASPT2
Journal
IF:
3.1
Papers:
7.2W
Citations:
23.2W
Organization
Cited Papers
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