%0 Book Section
%B Annual Review of Physical Chemistry, Vol 64
%D 2013
%T Accurate First Principles Model Potentials for Intermolecular Interactions
%A Gordon, M. S.
%A Smith, Q. A.
%A Xu, P.
%A Slipchenko, L. V.
%E Johnson, M. A.
%E Martinez, T. J.
%C Palo Alto
%I Annual Reviews
%K ab-initio
%K adapted
%K AQUEOUS-SOLUTION
%K CALCULATIONS
%K charge transfer
%K CHARGE-TRANSFER
%K closed-shell molecules
%K dispersion
%K effective fragment method
%K effective fragment potential
%K EFP
%K energy decomposition analysis
%K EXCHANGE
%K molecular-orbital methods
%K perturbation-theory
%K QM/EFP
%K quantum-mechanical
%K repulsion
%K water clusters
%M WOS:000321771600025
%P 553-578
%R 10.1146/annurev-physchem-040412-110031
%S Annual Review of Physical Chemistry
%U ://WOS:000321771600025
%V 64
%X 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.
%Z ISI Document Delivery No.: BFX47Times Cited: 0Cited Reference Count: 138Gordon, Mark S. Smith, Quentin A. Xu, Peng Slipchenko, Lyudmila V.Review; Book Chapter4139 el camino way, po box 10139, palo alto, ca 94303-0897 usa
%8 04
%@ 0066-426X978-0-8243-1064-6