This repository contains the files to run QM/MM trajectory surface hopping interfacing the SHARC and COBRAMM software.
The are three kinds of files (in scripts directory):
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auxiliary scripts: i) setup_cobramm_single_point.py ii) setup_cobramm_init.py, iii) setup_cobramm_traj.py iv) combine_initconds.py
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SHARC interfaces: updated i) SHARC_RICC2.py ii) SHARC_ORCA.py iii) SHARC_MOLCAS.py that include the option for cobramm and the ad hoc interface iv) SHARC_COBRAMM.py
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sharc_cobramm_documentation.pdf (in doc) where information about the interface, the two software and the other files listed before is reported.
Additional requirements are: both python 2.x and 3.y installed, SHARC (version 2.1) and COBRAMM (version 2.3), AMBER (version tested 17,18,19,20), a QM code among TURBOMOLE, ORCA, MOLCAS, OpenMOLCAS installed.
For any further information, consult the enclosed documentation or contact the development teams for questions, feedback or bug reports.