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_searchalong 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