| 词条 | SHARC molecular dynamics software |
| 释义 |
| name = SHARC | released = 2014 | latest release version = 1.0 | latest release date = {{release date and age|2014|10|20|df=yes}}.[1] | latest preview version = | latest preview date = | programming language = Fortran, Python{{Citation needed|date=August 2017}} | operating system = Linux, any other Unix variety | platform = | size = | language = | status = | genre = Molecular dynamics (simulation) | license = Proprietary software[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 a proprietary license.[2] HistoryThe 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. FeaturesThe 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. ApplicationsThe 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] References1. ^1 {{cite web | url = https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind1410&L=molecular-dynamics-news&F=&S=&P=14748 | title = Molecular Dynamics mailing list | publisher = jiscmail.ac.uk | accessdate = 2014-11-23}} 2. ^1 {{cite web | url = http://sharc-md.org/?page_id=95 | title = Terms of Use | publisher = sharc-md.org | date = 20 October 2014 | accessdate =2014-11-23}} 3. ^{{Cite journal |last=Richter |first=Martin |last2=Marquetand |first2=Philipp |last3=González-Vázquez |first3=Jesús |last4=Sola |first4=Ignacio |last5=González |first5=Leticia |date=2011-05-10 |title=SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings |journal=Journal of Chemical Theory and Computation |volume=7 |issue=5 |pages=1253–1258 |doi=10.1021/ct1007394 |pmid=26610121 |issn=1549-9618}} 4. ^{{cite web | url = http://sharc-md.org/?page_id=81 | title = Publications containing SHARC | accessdate = 2014-11-23}} External links
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