Q-Chem 5.0 User’s Manual

12.1 Introduction

Molecular complexes and molecular clusters represent a broad class of systems with interesting chemical and physical properties. Such systems can be naturally partitioned into fragments each representing a molecule or several molecules. Q-Chem contains a set of methods designed to use such partitioning either for physical or computational advantage. Some of these methods (e.g. the ALMO-EDA method and its most recent updates/extensions) were developed and implemented by Dr. Rustam Z. Khaliullin, Dr. Paul R. Horn, Yuezhi Mao, Dr. Daniel S. Levine, and Qinghui Ge working with Prof. Martin Head-Gordon at the University of California–Berkeley. Other methods (e.g. the XSAPT family of methods, TDDFT(MI)) were developed by Drs. Leif D. Jacobson, Ka Un Lao, and Jie Liu working with Prof. John M. Herbert at Ohio State University.

The list of methods that use partitioning includes:

Another fragment-based approach, the Effective Fragment Potential (EFP) method [816], was developed by Prof. Lyudmila V. Slipchenko at Purdue University and Prof. Anna I. Krylov at USC; this method is described in Section 11.5.