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we are happy to announce the release of our ab initio molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings) version 1.0. It is developed in the González group at the University of Vienna and its purpose is the investigation of excited-state dynamics.
- 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.
We 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
Philipp Marquetand for the SHARC development team
Dr. Philipp Marquetand
University of Vienna
Faculty of Chemistry
Institute of Theoretical Chemistry
Waehringer Str. 17
T: +43 1 4277 52764