An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

The lately developed ab initio a number of cloning (AIMC) method based mostly on the multiconfigurational Ehrenfest (MCE) methodology supplies a strong and correct method of describing the excited-state dynamics of molecular programs. The AIMC methodology is a managed approximation to nonadiabatic dynamics with a selected energy within the correct description of decoherence results due […]