SHARC molecular dynamics software
| SHARC | |
|---|---|
| Initial release | 2014 |
| Stable release | 2.1
/ 14 October 2019.[1] |
| Repository |
|
| Written in | Fortran, Python |
| Engine | |
| 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]
History
[edit | edit source]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
[edit | edit source]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
[edit | edit source]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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External links
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