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Turbomole interface
This revision is from 2010/07/08 10:15. You can Restore it.
Interface to the Turbomole package (Commercial).
Use of custom basis set
To use basis set not included in Turbomole's library:
- check if the basis is included in Cuby (see the list at the end of the page). If so,
Keywords
- charge
- basisset
- tm_level
- functional
- dft_grid
- auxiliary_basis
- mem
- atomic_charges_method
- scf_cycles
- scf_limit
- levelshift
- solvent_model
- solvent_epsilon
- tm_delmos
- tm_marij
- parallel
- use_old_results
- energy_decomposition