A combined second order M�ller-Plesset perturbation theory, polarizable force field and reaction field continuum model (MP2/MM/Continuum) is developed. The code is implemented in our QuanPol program (Quantum Chemistry Polarizable Force Field Program) in the GAMESS package. This method is implemented for closed shell RMP2, spin-restricted open shell Z-averaged ZAPT2 and spin-unrestricted open shell UMP2 methods. Two schemes are used to model the continuum reaction field. One is the conventional surface charge scheme, and one is a novel direct scheme (similar to the image charge method).

QM/MM/Continuum style MP2 molecular dynamics simulation methods

242nd National Meeting (2011)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.