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 Prof. Mark Gordon’s
J. Chem. Phys.
(1996), 105, pp. 1968. , 388 J. Phys. Chem. A
(2001), 105, pp. 293. and was implemented in gamess. 1003 J. Comput. Chem.
(1983), 14, pp. 1347. A review of the EFP theory and applications can be found in Ref. 357 J. Phys. Chem. A
(2010), 114, pp. 12739. , 387 Chem. Rev.
(2012), 112, pp. 632. . 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.
J. Comput. Chem.
(2013), 34, pp. 2284. , 545 J. Comput. Chem.
(2015), 36, pp. 129. 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.