12 Molecules in Complex Environments: Solvent Models, QM/MM and QM/EFP Features, Density Embedding

12.3 Stand-Alone QM/MM Calculations

Q-Chem can perform hybrid quantum mechanics/molecular mechanics (QM/MM) calculations either as a stand-alone program, which is described in this section, or in conjunction with the Charmm package.404 See Section 12.4 for a description of a latter approach.