E77

Hi @t-young31 Thansk again for the in insights... I suppose that outsourcing the optimization in pure NWChem (no AutodE) and then reinvoking AutodE from the optimized reactans and products won´t...

Hi! Those are great news! Let's not let ourselves get seducted a lot about it. Although it is a normal evolution in creating more complex "reaction microscopes", going step-by-step in...

Thanks, but I'm refering to a 'tethered minimization', i.e. each imdividual atom could displace a maximum displacement of x Amstrongs. This displacement is in a spherical region from the original...

Hi, v1.4.2 still fails in this. Any hints about what is going on? Thanks

@shoubhikraj The following is a snapshot of the TS folder files: f1B65f_BRs.txt f1B65f_ll_ad_20-35_3-20_hess_nwchem.nw f1B65f_ll_ad_20-35_3-20_hess_nwchem.out f1B65f_ll_ad_20-35_3-20_path.pdf f1B65f_ll_ad_20-35_3-20_path.xyz f1B65f_reactant.xyz /initial_path TS_f1B65f_ll_ad_20-35_3-20_hess_nwchem.nw TS_f1B65f_ll_ad_20-35_3-20_hess_nwchem.out TS_f1B65f_ll_ad_20-35_3-20_opt_10_hess_nwchem.nw TS_f1B65f_ll_ad_20-35_3-20_opt_10_hess_nwchem.out TS_f1B65f_ll_ad_20-35_3-20_opt_20_hess_nwchem.nw TS_f1B65f_ll_ad_20-35_3-20_opt_20_hess_nwchem.out TS_f1B65f_ll_ad_20-35_3-20_opt_30_hess_nwchem.nw TS_f1B65f_ll_ad_20-35_3-20_opt_30_hess_nwchem.out TS_f1B65f_ll_ad_20-35_3-20_optts_nwchem0_opt_trj.xyz TS_f1B65f_ll_ad_20-35_3-20_optts_nwchem_opt_trj.xyz My guess...

Hi, Any updates about this? Thanks E77

Hi Please go ahead :-) Thanks a lot E77

Hi, Any updates about this? Thanks, E77

Hi, **Did you try to run this example when you closed the enhancement on #151 ?** I suppose the answer, as there is no one, is you didn't run it....