Ten years of experience in polymorph prediction: what next?

Abstract

Several issues in the computational prediction of polymorphic crystal structures are examined: the enthalpy–force field issue, the intra–intermolecular energy issue, the entropy issue, the temperature issue, the kinetic energy issue, and the kinetic–dynamic issue. Perspectives in the derivation of an absolute force field, based solely on molecular electron densities, are examined, together with its possible application to static and dynamic calculations, with an estimate of the investment and computational costs.