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revised on 26.02.2019 and posted on 26.02.2019by Frederick Manby, Thomas Miller, Peter Bygrave, Feizhi Ding, Thomas Dresselhaus, Fidel Batista-Romero, Alexander Buccheri, Callum Bungey, Sebastian Lee, Rocco Meli, Kaito Miyamoto, Casper Steinmann, Takashi Tsuchiya, Matthew Welborn, Timothy Wiles, Zack Williams
We describe the a new molecular simulation package that is designed for ab initio molecular dynamics simulations of molecular and condensed-phase chemical reactions and other processes, with particular focus on mean-field and quantum embedding methods for electronic structure.