Steven Vancoillie

TL;DR: The report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm.

TL;DR: It is found that large basis set CASPT2 calculations may provide results for the high-spin/low-spin splitting DeltaE(HL) that are accurate to within 1000 cm(-1), provided they are based on an adequately large CAS[10,12] reference wave function.

TL;DR: The recently developed second-order perturbation theory restricted active space (RASPT2) method has been benchmarked versus the well-established complete active space approach and extended the applicability of multiconfigurational perturbations theory to much larger and complex systems than previously.

TL;DR: None of the tested density functionals consistently provides a better accuracy than CASPT2 for all model complexes, and a larger overstabilization of the high-spin states was observed for the M06 and M06-L functionals.

TL;DR: It was concluded that the generalized gradient OLYP functional performs remarkably well for the present series of ferrous compounds, whereas the success of the three hybrid functionals varies from case to case.