SHARC molecular dynamics software

SHARC
Original author(s) The SHARC development team at the University of Vienna, Austria
Initial release 2014
Stable release
1.0 / 20 October 2014 (2014-10-20).[1]
Written in Fortran, Python
Operating system Linux, any other Unix variety
Type Molecular dynamics (simulation)
License Proprietary software[2]
Website sharc-md.org

SHARC (Surface Hopping including ARbitrary Couplings) is an ab initio molecular dynamics program suite primarily dedicated to study the excited-state dynamics of molecules. It is free for academic use, open source released under a proprietary license.[2]

History

The SHARC software suite was made publicly available in October 2014.[1] It is developed by the SHARC development team in the group of Prof. González at the Institute of Theoretical Chemistry at the University of Vienna, Austria.

Features

The SHARC molecular dynamics software can treat non-adiabatic couplings at conical intersections, intersystem crossing induced by spin-orbit coupling, and laser couplings on an equal footing. It has interfaces to the ab initio software packages MOLPRO, MOLCAS, COLUMBUS (needs MOLCAS), and to a tool for analytical potentials. Furthermore, it includes auxiliary Python scripts for setup, maintenance and analysis of ensembles of trajectories.

Applications

The underlying methodology is based on Surface hopping, a semiclassical technique in computational chemistry. SHARC extends this method to treat spin-orbit couplings and laser interactions on an equal footing in addition to the originally included non-adiabatic effects.[3] It has been applied to study strong laser interactions in the IBr molecule. Further applications, deal with photorelaxation in SO2, cytosine, and uracil[4]

See also

References

  1. 1 2 "Molecular Dynamics mailing list". jiscmail.ac.uk. Retrieved 2014-11-23.
  2. 1 2 "Terms of Use". sharc-md.org. 20 October 2014. Retrieved 2014-11-23.
  3. ↑ Martin Richter, Philipp Marquetand, Jesús González-Vázquez, Ignacio Sola, Leticia González; Marquetand; GonzáLez-VáZquez; Sola; GonzáLez (2012). "SHARC - Surface Hopping in the Adiabatic Representation including arbitrary Couplings". J. Chem. Theory Comput. 7 (5): 1253–1258. doi:10.1021/ct1007394.
  4. ↑ "Publications containing SHARC". Retrieved 2014-11-23.
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