Journal or Book Title
Journal of Chemical Physics
A method that combines quantum mechanics (QM), typically a solute, the effective fragment potential (EFP) discrete solvent model, and the polarizable continuum model is described. The EFP induced dipoles and polarizable continuum model (PCM) induced surface charges are determined in a self-consistent fashion. The gradients of these two energies with respect to molecular coordinate changes are derived and implemented. In general, the gradients can be formulated as simple electrostatic forces and torques among the QM nuclei, electrons, EFP static multipoles, induced dipoles, and PCM induced charges. Molecular geometry optimizations can be performed efficiently with these gradients. The formulas derived for EFP∕PCM can be generally applied to other combined molecular mechanics and continuum methods that employ induced dipoles and charges.
Copyright 2007 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 and Gordon, Mark S., "Polarization Energy Gradients in Combined Quantum Mechanics, Effective Fragment Potential, and Polarizable Continuum Model Calculations" (2007). Chemistry Publications. 488.