Applicability of the second-order perturbation theory of anisotropic molecule fluids to real systems of constituents differing in molecular size and/or polarity

On the applicability of multireference s

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

✍ Núria Queralt; David Taratiel; Coen de Graaf; Rosa Caballol; Renzo Cimiraglia; C 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 232 KB

## Abstract The performance of multiconfigurational second‐order perturbation techniques is established for the calculation of small magnetic couplings in heterobinuclear complexes. Whereas CASPT2 gives satisfactory results for relatively strong magnetic couplings, the method shows important deviat