SHARC-MN v2.0

<em>SHARC-MN</em> is an extended version of <em>SHARC</em>. It includes all features of <em>SHARC 2.1</em> plus enhancements. Most of these enhancements will also be in <em>SHARC 3.0</em>, which is in preparation. Both <em>SHARC-MN</em> and <em>SHARC</em> 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 <em>SHARC</em> and <em>SHARC-MN</em> 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.