Comments (2)
Thanks! Big fan of this project. Trying to test it everywhere.
from autode.
Many thanks for spotting this! The behaviour will be the same in Gaussian09, as the wrapper is identical bar the name. It's been updated on my branch and will (hopefully) be merged in the next few days
from autode.
Related Issues (20)
- Better optimisers for NEB
- Performing NEB given exact atom-mapping HOT 5
- Diffrence in frequencies from ORCA and autode HOT 5
- 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
- Failed to create a complete set of delocalised internal coordinates HOT 3
- 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 20
- AutodE only runs as an interactive job HOT 5
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from autode.