Projektnummer

0053616

Zusammenfassung

The project intends to bridge the gap between quantum-chemical (QM), molecular mechanics (MM) and continuum modeling approaches. While accuracy was in the focus of the first funding period, now the aim is an extension of the functionality of QM/MM treatments. Three-level QM/MM/continuum approaches for polarizable systems are envisaged using a generalized boundary potential for efficient free energy calculations with proper long-range electrostatics. The combination of the electrostatic and frozen density embedding (FDE) schemes in a three-level QM/FDE/MM approach will allow for an impr...