Density Functional Theory Calculations for Spin Crossover Complexes

摘要: Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure molecules crystals. The main features density are described DFT methods compared with wavefunction-based like Hartree-Fock approach. Some recent applications to spin crossover complexes reviewed, e.g., calculation M\"ossbauer parameters, vibrational modes differences entropy, energy, total energy between high-spin low-spin isomers.