The ab initio molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings) version 1.0 has been released. It is developed in the González group at the University of Vienna and its purpose is the investigation of excited-state dynamics.

SHARC

  • can treat non-adiabatic couplings at conical intersections, intersystem crossing induced by spin-orbit coupling, and laser couplings on an equal footing.
  • has interfaces to MOLPRO, MOLCAS, COLUMBUS (needs MOLCAS in this case), and analytical potentials.
  • includes auxilliary Python scripts for all steps of the setup procedure and for various analysis tasks.
  • has a comprehensive tutorial.

The developers invite you to try out the software and are looking forward to feedback. The code is free of charge for academic use.

Download and further information can be found on: http://sharc-md.org

Contact:
González group
University of Vienna. Institute of Theoretical Chemistry
Address: Währinger Str. 17, 1090 Wien. Austria
Email: sharc (at) univie.ac.at

Tags: , , , ,

Leave a Reply

This site uses Akismet to reduce spam. Learn how your comment data is processed.