Related Issues (20)
- Add missing citations for some functionals
- CRESTJob skipping not properly implemented
- Issue with KFFile creation errors
- Add workflow class
- Change cache_file to use dill instead of json
- Add IRC tools API
- Add support for Grimme's DRACO
- Page ranges in citations are given with the wrong dash
- Use asterisk as radical dot in molecular formulas
- Add reflection operator and RMSD calculation with reflection
- Issue where orca input fall is called with doubled .in
- Add CAS-SCF options for ORCAJob
- Add plotting support for ORCAJob
- Issue with reading running DFTB calculations
- Detect if the electronic configuration is correct prior to starting a calculation
- Return spin contamination percentage as well
- New module for connecting to remote servers
- Exception raised while trying to read charge from ORCA calculations
- Automatic caching of results for calculations
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