Magnetic separator open gradient

In most papers referenced above, the standard molecular formulation of the B3LYP functional has been employed, and its results graded against a set of other Hamiltonians available in CRYSTAL. These usually include at least HP, LDA and one GGA functional (PW or PBE), and thus enable a critical appraisal of the B3LYP performance compared to other well established Hamiltonians in solid-state chemistry. Several observables have been examined, such as the equilibrium structure, elastic constants and bulk moduli, thermochemical data, electric field gradients, phonon spectra and vibrational frequencies, polarisation of the ferroelectric phases, magnetic coupling in open-shell transition metal oxides. We shall comment on each observable separately. 

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