Related Issues (20)
- Using autodE in Interactive python shell causes unusual change in units HOT 7
- Coordinating solvent molecules: THF and LDA HOT 1
- Division and multiplication of `autode.values.Value` creates wrong units
- Constraints are ignored by xTB for Molecule().optimise() HOT 1
- Add different levels of logging? HOT 1
- RFO should update the Hessian
- DIC iterated back-transform possible bug HOT 3
- Clarification / Advice flag `with_complexes` HOT 3
- Implementation IRC Scan HOT 2
- NWChem "driver" arguments within autodE HOT 4
- SVD did not converge: #143 (cont, supposedly fixed by #151) HOT 5
- Issue with SMILES builder HOT 1
- Mismatch in atom ordering if user overrides conformer generation method HOT 1
- Rename autode.opt.coordinates.primitive.Distance and use values for optimisers HOT 2
- NEB should throw an exception if number of images is less than 3
- autode.exceptions.NoConformers(xtb and orca) HOT 5
- Customization of input blocks ORCA HOT 4
- Q-Chem Memory Allocation HOT 3
- Q-Chem TS optimisation nearly converged error HOT 1
- Implement multi-step generic reactions HOT 1
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