• Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials 

      Marefat Khah, Alireza; Reinholdt, Peter; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob; Hattig, Christof (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-02-07)
      QM/MM calculations of electronic excitations with diffuse basis sets often have large errors due to spill-out of electrons from the quantum subsystem. The Pauli repulsion of the electrons by the environment has to be included to avoid this. We propose transferable atomic all-electron pseudopotentials that can readily be combined with most MM force fields to avoid electron spill-out. QM/MM excitation ...