SHARC3.0: Surface Hopping Including Arbitrary Couplings – Program Package for Non-Adiabatic Dynamics

  • Sebastian Mai (Creator)
  • Davide Avagliano (Creator)
  • Moritz Heindl (Creator)
  • Philipp Marquetand (Creator)
  • Maximilian F.S.J. Menger (Creator)
  • Markus Oppel (Creator)
  • Felix Plasser (Creator)
  • Severin Polonius (Creator)
  • Matthias Ruckenbauer (Creator)
  • Yinan Shu (Creator)
  • Donald G Truhlar (Creator)
  • Linyao Zhang (Creator)
  • Patrick Zobel (Creator)
  • Leticia González (Creator)



This is release version 3.0 of our ab initio nonadiabatic molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings). It is developed in the González group at the University of Vienna and in the Truhlar group at the University of Minnesota and its purpose is the investigation of excited-state dynamics. What's new in SHARC 3.0? Extended dynamics program: sharc.x new dynamics: coherent switching with decay of mixing, self-consistent decay of mixing, semiclassical Ehrenfest new couplings: time-derivative couplings, curvature based couplings trajectory surface hopping with time uncertainty Projection operator that conserves angular momentum and center of mass motion New options for momentum adjustment vector and velocity reflection vector in TSH Adaptive time step velocity Verlet algorithm Interfaces and scripts Switch to Python 3 Updated Interfaces OpenMOLCAS 23 support ORCA5 support Many Bug fixes and smaller changes Full Changelog: Check for most recent bug fixes
Date made available2023

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