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
Open source is source code that is made freely available for possible modification and redistribution. Products include permission to use the source code, design documents, or content of the product. The open-source model is a decentralized sof ...
released under the GNU General Public License.
History
The SHARC software suite was made publicly available in October 2014.
It is developed by the SHARC development team in the group of Prof.
Leticia González
Leticia González Herrero (born in Madrid) is a theoretical chemist, known for her work on molecular excited states, especially ultrafast dynamics of DNA nucleobases and highly accurate simulations of transition metal complexes.
Biography
Leticia ...
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
MOLCAS is an ab initio computational chemistry program, developed as a joint project by a number of international institutes. MOLCAS is developed by scientists to be used by scientists. It is not primarily a commercial product and it is not sol ...
,
ORCA (quantum chemistry program),
Gaussian (software),
TURBOMOLE,
COLUMBUS
Columbus is a Latinized version of the Italian surname "''Colombo''". It most commonly refers to:
* Christopher Columbus (1451-1506), the Italian explorer
* Columbus, Ohio, capital of the U.S. state of Ohio
Columbus may also refer to:
Places ...
(needs MOLCAS), BAGEL and to user-created LVC (linear vibronic coupling) models, to machine learning properties via the SchNarc approach, 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
Surface hopping is a mixed quantum-classical technique that incorporates quantum mechanical effects into molecular dynamics simulations. Traditional molecular dynamics assume the Born-Oppenheimer approximation, where the lighter electrons adjust ...
, a semiclassical technique in
computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of m ...
. 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.
It has been applied to study strong laser interactions in the IBr molecule. Further applications, deal with
photorelaxation in SO2, cytosine, and uracil
References
External links
* {{Official website
Molecular dynamics software
Science software