11 Molecules in Complex Environments: Solvent Models, QM/MM and QM/EFP Features, Density Embedding 11.2.10 Poisson Boundary Conditions 11.3.1 Available QM/MM Methods and Features

11.3 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.⁴¹² See Section 11.4 for a description of a latter approach.

11.3.1 Available QM/MM Methods and Features

11.3.2 Using the Stand-Alone QM/MM Features

11.3.3 Additional Job Control Variables

11.3.4 QM/MM Examples

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11.3 Stand-Alone QM/MM Calculations