ReactionDiscovery

Tools to search 1-step reactions for reactant systems This includes searching for potential products, estimating their barriers using RMSD-PP and finally refining the transition states at either xTB or DFT level of theory

Product search

• Procedure for systematic product search is found in systematic search
• Procedure for meta-dynamics product search is found in metadyn_product_search along with description of usage

RMSD-PP barrier estimated

• Procedure for the RMSD-PP barrier estimates are found in rmsd_pp

TS refinement

• For xTB TS refinement: xtb_ts_test
• for DFT TS refinement: dft_ts_test