Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods

Widely used crystal structure prediction models based on density functional theory can perform poorly for conformational polymorphs, but a new model corrects those polymorph stability rankings.

Modeling the electronic states and magnetic properties derived from the f1 configuration in lanthanocene and actinocene compounds

The electronic structure and magnetic properties of a series of Kramers ions with f1 configuration in axial symmetry have been analyzed with a combination of theoretical methods: ab initio relativistic wavefunction methods as well as a crystal-field (CF) model with parameters extracted from the ab initio calculations.

A computationally efficient double hybrid density functional based on the random phase approximation

A new double hybrid density functional (PWRB95) based on GGA orbitals and RPA is presented and its performance is investigated compared to standard DFT and wavefunction methods.