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11.3 Stand-Alone QM/MM Calculations

11.3.1 Introduction

(December 20, 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. 499 III H. L. Woodcock et al.
J. Comput. Chem.
(2007), 28, pp. 1485.
Link
See Section 11.4 for a description of a latter approach.