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

11.1 Introduction

(May 16, 2021)

Q-Chem has incorporated a number of methods for complex systems such as molecules in solutions, proteins, polymers, molecular clusters, etc., summarized as follows:

  • Implicit solvation models;

  • QM/MM tools;

  • EFP and QM/EFP approach (polarizable electrostatic embedding); and

  • Density embedding methods.