Accurate prediction of energy differences between alternative spin states of transition metal
complexes is essential in computational (bio) inorganic chemistry—for example, in …

The CASPT2+ δMRCI composite approach reported in a companion paper has been
extended and used to provide high-quality reference data for a series of adiabatic spin gaps …

Molecule-based spin crossover (SCO) materials display likely one of the most spectacular
switchable processes. The SCO involves reversible changes in their physicochemical …

Convergence to the complete basis set (CBS) limit is analyzed for the problem of spin-state
energetics in mononuclear first-row transition metal (TM) complexes by taking under scrutiny …

Accurate prediction of a spin-state energy difference is crucial for understanding the spin
crossover phenomena and is very challenging for density functional approximations …

Recent experiments evidence the direct observation of spin waves in chromium trihalides
and the presence of a gap at the Dirac points of the magnon dispersion in bulk CrI 3 …

We present a first-principles investigation of the structural, electronic, and magnetic
properties of pyrolusite (β-Mn O 2) using conventional and extended Hubbard-corrected …

Spin energetics is one of the biggest challenges associated with energy calculations for
electronic structure methods. The energy differences of the spin states in spin-crossover …

Despite the fact that Fe (pyrazine)[MII (CN) 4](where MII is a metal in an open square-planar
configuration, namely Pt, Pd, and Ni) is one of the most thoroughly studied families of spin …

Using fully internally contracted (FIC)-CASPT2 analytical gradients, geometry optimizations
of spin-crossover complexes are reported. This approach is tested on a series of Fe (II) …