SHARC molecular dynamics software

SHARCInitial release| 2014

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Stable release|

2.1 / 14 October 2019; 6 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]

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]

## Contents

* 1 History
* 2 Features
* 3 Applications
* 4 References
* 5 External links

## History

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

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, 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

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

1. ↑ "Molecular Dynamics mailing list". jiscmail.ac.uk. https://www.jiscmail.ac.uk/cgi-bin/wa-jisc.exe?A2=ind1910&L=MOLECULAR-DYNAMICS-NEWS&P=R1692. Retrieved 2022-12-08.
2. ↑ 2.0 2.1 "Terms of Use". sharc-md.org. http://sharc-md.org/?page_id=95. Retrieved 2022-12-08.
3. ↑ "Molecular Dynamics mailing list". jiscmail.ac.uk. https://www.jiscmail.ac.uk/cgi-bin/wa-jisc.exe?A2=ind1410&L=MOLECULAR-DYNAMICS-NEWS&P=R2529. Retrieved 2014-11-23.
4. ↑ 4.0 4.1 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.
6. ↑ "Publications containing SHARC". http://sharc-md.org/?page_id=81. Retrieved 2014-11-23.

## External links

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