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

11.3 Stand-Alone QM/MM Calculations

(May 16, 2021)

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. 483 III H. L. Woodcock et al.
J. Comput. Chem.
(2007), 28, pp. 1485.
See Section 11.4 for a description of a latter approach.