title: Accurate first principles model potentials for intermolecular interactions.
abstract: The general effective fragment potential (EFP) method provides model potentials for any molecule that is derived from first principles, with no empirically fitted parameters. The EFP method has been interfaced with most currently used ab initio single-reference and multireference quantum mechanics (QM) methods, ranging from Hartree-Fock and coupled cluster theory to multireference perturbation theory. The most recent innovations in the EFP model have been to make the computationally expensive charge transfer term much more efficient and to interface the general EFP dispersion and exchange repulsion interactions with QM methods. Following a summary of the method and its implementation in generally available computer programs, these most recent new developments are discussed.
authors.affiliation: Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA. mark@si.msg.chem.iastate.edu
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon
authors.forename: Quentin A
authors.initials: QA
authors.lastname: Smith
authors.forename: Peng
authors.initials: P
authors.lastname: Xu
authors.forename: Lyudmila V
authors.initials: LV
authors.lastname: Slipchenko
mesh_terms: D003198:Computer Simulation; D008958:Models, Molecular; D011789:Quantum Theory; D012984:Software; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water