How to reference EFP

  • The original implementation of EFP1 (EFP version for water solvent) method in GAMESS:

    The first EFP paper (1996)

    Paul N. Day, Jan H. Jensen, Mark S. Gordon, Simon P. Webb, Walter J. Stevens, Morris Krauss, David Garmer, Harold Basch, Drora Cohen. An effective fragment method for modeling solvent effects in quantum mechanical calculations. J. Chem. Phys. 1996, 105 (5), 1968–1986.

  • The original description of the EFP2 (general EFP) model:

    2001 Feature Article

    Mark S. Gordon, Mark A. Freitag, Pradipta Bandyopadhyay, Jan H. Jensen, Visvaldas Kairys, and Walter J. Stevens. The Effective Fragment Potential Method:  A QM-Based MM Approach to Modeling Environmental Effects in Chemistry. J. Phys. Chem. A 2001 105 (2), 293-307

  • A more recent review of the EFP2 model:

    2013 review of EFP2 developments

    Mark S. Gordon, Quentin A. Smith, Peng Xu, Lyudmila V. Slipchenko. Accurate First Principles Model Potentials for Intermolecular Interactions. Ann. Rev. Phys. Chem. 2013 64, 553-578.

  • Excited states QM/EFP models in GAMESS:

    2011 review of excited state QM/EFP models and applications

    Albert DeFusco, Noriyuki Minezawa, Lyudmila V. Slipchenko, Federico Zahariev, and Mark S. Gordon. Modeling Solvent Effects on Electronic Excited States. J. Phys. Chem. Lett. 2011 2 (17), 2184-2192.

  • CIS, CIS(D) and EOM-CCSD /EFP models in Q-Chem:

    EOM-CCSD and CIS(D) QM/EFP models

    Lyudmila V. Slipchenko. Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization. J. Phys. Chem. A 2010 114 (33), 8824-8830.

  • If you use LibEFP library and/or EFP implementation in Q-Chem, please cite:

    Original LibEFP paper

    Ilya A. Kaliman, Lyudmila V. Slipchenko. LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library. J. Comput. Chem. 2013 34, 2284–2292.

    Parallel implementation of LibEFP

    Ilya A. Kaliman, Lyudmila V. Slipchenko. Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library. J. Comput. Chem. 2015 36, 129–135.