Welcome to SHARC! - sharc-md/sharc GitHub Wiki

Welcome to the sharc wiki!

SHARC is our ab initio nonadiabatic molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings).

It is developed in the González group at the University of Vienna and its purpose is the investigation of excited-state dynamics.

The method as well as the capabilities of the code are described in the recent open-access publication: S. Mai, P. Marquetand, L. González, Nonadiabatic dynamics: The SHARC approach, WIREs Comput. Mol. Sci., DOI: 10.1002/wcms.1370 (2018).

SHARC2.0

• can treat arbitrary couplings on equal footing with emphasis on nonadiabatic couplings at conical intersections and intersystem crossing induced by spin-orbit coupling.
• has new interfaces to Amsterdam Density Functional (ADF), TURBOMOLE (only ricc2), Gaussian (without SOC), OpenMolcas, linear vibronic coupling (LVC) potentials in addition to the already existing MOLPRO, COLUMBUS, and analytical potential interfaces, which are vastly improved.
• is now able to run QM/MM-MD simulations.
• comes with the WFoverlap program for efficient computation of nonadiabatic couplings and Dyson norms.
• can do on-the-fly wave function analysis through TheoDORE.
• includes auxiliary Python scripts for setup and ensemble management, and a significantly expanded suite of ensemble analysis tools.
• includes scripts to perform excited-state (crossing point) optimizations and single point calculations with all interfaced methods.
• features a comprehensive step-by-step tutorial.

We invite you to try out the software and are looking forward to your feedback.