SHARC-MN is an extended version of SHARC. It includes all features of SHARC 2.1 plus enhancements. Most of these enhancements will also be in SHARC 3.0, which is in preparation. Both SHARC-MN and SHARC are designed for direct dynamics calculations of electronically nonadiabatic processes. A direct dynamics calculation is one in which all needed energies, gradients, and nonadiabatic couplings (NACs) are calculated by performing electronic structure calculations as they are needed in the dynamics calculations. When molecules and materials are electronically excited, the nuclear motion is affected by more than one potential energy surface. Processes involving more than one electronic state are called electronically nonadiabatic dynamics. The SHARC and SHARC-MN codes are used for semiclassical simulation of nonadiabatic dynamical processes, i.e., for computing processes where nuclear motion, electronic-state populations, and electronic coherences are affected by more than one potential energy surface as they evolve in time.
|Date made available||2023|