Journal or Book Title
Modeling the Hydrogen Bond
The effective fragment potential (EFP) method is introduced as a way to model the effect of intermolecular hydrogen bonds on molecules described by standard quantum mechanical (QM) methods. The chemical system of interest is divided into two regions: an "active region" (AR) described by QM, and a "spectator region" (SR) that influences the AR via hydrogen bonding. The SR is replaced by an EFP which describes the interaction by three terms: electrostatics, polarization, and exchange repulsion. The potentials are derived from separateab initio calculations on the prototypical interactions represented by the spectator region. The method is currently being implemented in the quantum chemistry code GAMESS. Some applications involving water in the SR are presented.
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Jenson, Jan H.; Day, Paul N.; Gordon, Mark S.; Basch, Harold; Cohen, Drora; Garmer, David R.; Kraus, Morris; and Stevens, Walter J., "Effective Fragment Method for Modeling Intermolecular Hydrogen-Bonding Effects on Quantum Mechanical Calculations" (1994). Chemistry Publications. 268.