SHARC molecular dynamics software

SHARC

Initial release| 2014
Stable release|

2.1 / 14 October 2019; 5 years ago (2019-10-14).[1]

Written in| Fortran, Python
Operating system| Linux, any other Unix variety
Type| Molecular dynamics (simulation)
License| GNU GPL[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 the GNU General Public License.[2]

## History

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The SHARC software suite was made publicly available in October 2014.[3] It is developed by the SHARC development team in the group of Prof. Leticia González at the Institute of Theoretical Chemistry at the University of Vienna, Austria.

## Features

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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.[4] It has interfaces to the ab initio software packages MOLPRO, MOLCAS, ORCA (quantum chemistry program), Gaussian (software), TURBOMOLE, COLUMBUS (needs MOLCAS), BAGEL and to user-created LVC (linear vibronic coupling) models, to machine learning properties via the SchNarc approach,[5] as well as to a tool for analytical potentials. Furthermore, it includes auxiliary Python scripts for setup, maintenance and analysis of ensembles of trajectories.

## Applications

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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.[4] It has been applied to study strong laser interactions in the IBr molecule. Further applications, deal with photorelaxation in SO2, cytosine, and uracil[6]

## References

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1. ^ "Molecular Dynamics mailing list". jiscmail.ac.uk. Retrieved 2022-12-08.
2. ^ a b "Terms of Use". sharc-md.org. Retrieved 2022-12-08.
3. ^ "Molecular Dynamics mailing list". jiscmail.ac.uk. Retrieved 2014-11-23.
4. ^ a b Richter, Martin; Marquetand, Philipp; González-Vázquez, Jesús; Sola, Ignacio; González, Leticia (2011-05-10). "SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings". Journal of Chemical Theory and Computation. 7 (5): 1253–1258\. doi:10.1021/ct1007394. ISSN 1549-9618. PMID 26610121.
5. ^ Westermayr, Julia; Gastegger, Michael; Marquetand, Philipp (2020-04-20). "Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics". Journal of Physical Chemistry Letters. 11 (10): 3828–3834\. doi:10.1021/acs.jpclett.0c00527. PMC 7246974.
6. ^ "Publications containing SHARC". Retrieved 2014-11-23.

## External links

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* Official website