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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -194,15 +194,15 @@ mdmain aldol_rxn_PT.xyz -xtb GFN2-xTB -temp 298 -traj 1 -time 100000
194194
195195For orientation search
196196```
197- python orientation_search.py aldol_rxn.xyz -part 1-4 -ma 95 1 5 50 3 11 -nsample 5 -xtb GFN2-xTB
197+ python orientation_search.py aldol_rxn.xyz -part 1-4 -ma 95 1 5 50 3 11 -nsample 5 -xtb GFN2-xTB -opt rsirfo_block_fsb -modelhess
198198```
199199For conformation search
200200```
201201python conformation_search.py s8_for_confomation_search_test.xyz -xtb GFN2-xTB -ns 2000
202202```
203203For relaxed scan (Similar to functions implemented in Gaussian)
204204```
205- python relaxed_scan.py SN2.xyz -nsample 8 -scan bond 1,2 1.3,2.6 -elec -1 -spin 0 -os GFN0 -xTB -opt crsirfo_block_fsb -modelhess
205+ python relaxed_scan.py SN2.xyz -nsample 8 -scan bond 1,2 1.3,2.6 -elec -1 -spin 0 -xtb GFN2 -xTB -opt crsirfo_block_fsb -modelhess
206206```
207207## Options
208208(optmain.py)
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