| Popis: |
A new composite method for the calculation of spin-crossover energies in 3d transition-metal complexes based on multireference methods is presented. The method reduces to MRCISD+Q at the complete-basis-set (CBS) level for atomic ions, for which it gives excitation energies with a mean absolute error of only ca. 0.01 eV. For molecular complexes, the CASPT2+δMRCI composite approach corresponds to a CASPT2/CBS calculation augmented by a high-level MRCISD+Q-CASPT2 correction with a smaller ligand basis set. For a set of |
