A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes
Abstract
:1. Introduction
2. Results
2.1. Benchmark Results
2.2. Parameterization of Hybrid Functionals
2.2.1. Common Hybrid Functionals
2.2.2. Range-Separated Hybrid Functionals
2.2.3. Local Hybrid Functionals
3. Discussion
4. Materials and Methods
4.1. Coupled Cluster Calculations
4.2. Density Functional Calculations
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
Abbreviations
SCO | spin crossover |
HS | high spin |
LS | low spin |
DFT | density functional theory |
RASSCF | restricted active space self-consistent field |
RASPT2 | restricted active space second-order perturbation |
CASSCF | complete active space self-consistent field |
CASPT2 | complete active space second-order perturbation |
NEVPT2 | N-electron valence state perturbation theory |
SORCI | spectroscopy-oriented configuration interaction |
CCSD(T) | coupled cluster with single, double and perturbative triple excitations |
DMC | diffusion Monte Carlo |
GGA | generalized gradient approximation |
LDA | local-density approximation |
RMSE | root-mean-square error |
HF | Hartree–Fock |
CBS | complete basis set |
CABS | complementary auxiliary basis set |
DKH2 | Douglas-Kroll-Hess Hamiltonian |
CP-PAW | Car–Parinello Projector Augmented-Wave |
Appendix A
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Römer, A.; Hasecke, L.; Blöchl, P.; Mata, R.A. A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes. Molecules 2020, 25, 5176. https://doi.org/10.3390/molecules25215176
Römer A, Hasecke L, Blöchl P, Mata RA. A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes. Molecules. 2020; 25(21):5176. https://doi.org/10.3390/molecules25215176
Chicago/Turabian StyleRömer, Anton, Lukas Hasecke, Peter Blöchl, and Ricardo A. Mata. 2020. "A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes" Molecules 25, no. 21: 5176. https://doi.org/10.3390/molecules25215176