Q-Chem 5.1 User’s Manual

13.1 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. Jonathan Thirman, 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 and TDDFT(MI)] were developed by Drs. Leif Jacobson, Ka Un Lao, and Jie Liu working with Prof. John Herbert at Ohio State University.

The list of methods that use partitioning includes:

Another fragment-based approach, the Effective Fragment Potential (EFP) method,[Ghosh et al.(2010)Ghosh, Kosenkov, Vanovschi, Williams, Herbert, Gordon, Schmidt, Slipchenko, and Krylov] was developed by Prof. Lyudmila Slipchenko at Purdue University and Prof. Anna Krylov at USC; this method is described in Section 12.5.