Densty functional theory (DFT) is routinely used to model organic materials directly and for parameterizing lower-cost potentials. However, delocalization error in widely used generalized gradient approximation and hybrid functionals leads to significant errors in the intramolecular conformational energies for a variety of systems. Examples of how delocalization error leads to incorrect predictions regarding the thermodynamically-preferred solid-state structures will be presented for pharmaceuticals, organic semi-conductors, and other organic crystals. Wave function methods such as dispersion-corrected second-order Moller-Plesset perturbation theory do not suffer from the delocalization error, and a simple strategy for combining the efficiency of DFT with the accuracy of wavefunction methods for modeling organic materials will be demonstrated.

Density functional delocalization error interferes with organic solid state structure prediction

ACS Fall 2021

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