Q-Chem 4.3 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 were developed and implemented by Dr. Rustam Z. Khaliullin at the University of California–Berkeley, with Profs. Martin Head-Gordon and Alexis Bell; the open shell versions were developed by Paul Horn at Berkeley, working with Martin Head-Gordon. Others were developed by Dr. Leif D. Jacobson and Ka Un Lao 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 [665], 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.