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

11.5 Effective Fragment Potential Method

The Effective Fragment Potential (EFP) method is a computationally inexpensive way of modeling intermolecular interactions in non-covalently bound systems. The EFP approach can be viewed as a QM/MM scheme with no empirical parameters. Originally EFP was developed by Mark Gordon’s group,208, 318 and was implemented in gamess.851 A review of the EFP theory and applications can be found in Ref. 288, 317. A related approach, also based on distributed multipoles, is called XPol; it is described in Section 12.12.

A new implementation of the EFP method based on the libefp library by Dr. Ilya Kaliman (see https://libefp.github.io) has been added to Q-Chem.455, 456 The new EFP module is called EFPMAN2. EFPMAN2 can run calculations in parallel on shared memory multi-core computers and clusters of computers. EFPMAN2 is interfaced with the CCMAN and CCMAN2 modules to allow coupled cluster and EOM-CC calculations with EFP. CIS and TDDFT calculations with EFP are also available.