Comments (3)
Hi,
v1.4.2 still fails in this. Any hints about what is going on?
Thanks
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@eneas77 Does this happen during the adaptive path search, or during the TS optimisation? (If the adaptive path worked correctly, there should be a <hash>_hl_ad_<num>.xyz
, or <hash>_ll_ad_<num>.xyz
file in the transition_states folder (or a subfolder inside. The <hash>
is alphanumeric and the <num>
is a series of numbers.)
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@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 is it happens during the TS opt.
Thanks
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Related Issues (20)
- Optimiser bugs
- Implement image-pair regeneration with DHS (-GS) and i-EIP
- Increase default SCF cycles in Q-Chem HOT 2
- SMILES input -> molecule bug HOT 3
- Turn of truncation of structure HOT 2
- DIC->Cart iterative back-transform did not converge HOT 6
- ORCA error ? CouldNotGetProperty: Could not get energy HOT 2
- Codecov pytest runs are not using xTB on windows CI runs
- Debugging TS failures via file type generated
- Bump Python version in CI
- Problem with decarboxylation reactions HOT 4
- Solvent not being added with G09 for TS quick-reaction coordinate HOT 1
- Autode error "Could not get energy" for the XTB calculation HOT 2
- autode deals with free radicals? HOT 3
- autode.exceptions.NoConformers error when calculating reactions with CO2 HOT 23
- AutodE only runs as an interactive job HOT 5
- DLC backtransform resets dihedral values
- Support numpy v2.0
- ORCA v6.0 compatibility
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