EFP method for extended systems

The effective fragment potential (EFP) method is developed as a non-empirical alternative to force-field based QM/MM [day:1996,Gordon:2007,Gordon:EFP:01,gamess]. EFP, which is a QM based potential, is a more sophisticated method than simple parameterized MM methods. EFP describes the interaction between the fragments as sum of Coulombic and polarization terms, as well as exchange-repulsion and dispersion. It has no fitted parameters. The EFP Hamiltonian is mostly pairwise, however, leading many-body effects are included through a self-consistent treatment of polarization. EFP is a computationally inexpensive alternative to high-level ab initio calculations.

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