Journal or Book Title
Journal of Chemical Physics
The effective fragment potential (EFP) method is an ab initio based polarizable classical method in which the intermolecular interaction parameters are obtained from preparative ab initiocalculations on isolated molecules. The polarization energy in the EFP method is modeled with asymmetric anisotropic dipole polarizabilitytensors located at the centroids of localized bond and lone pair orbitals of the molecules. Analytic expressions for the translational and rotational gradients (forces and torques) of the EFP polarization energy have been derived and implemented. Periodic boundary conditions (the minimum image convention) and switching functions have also been implemented for the polarization energy, as well as for other EFP interaction terms. With these improvements, molecular dynamics simulations can be performed with the EFP method for various chemical systems.
Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
American Institute of Physics
Li, Hui; Netzloff, Heather Marie; and Gordon, Mark S., "Gradients of the Polarization Energy in the Effective Fragment Potential Method" (2006). Chemistry Publications. 479.