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deMon interface
This revision is from 2010/12/02 15:17. You can Restore it.
Interface for DFT calculations in deMon2k program (free academic license).
Additional keywords can be added to the deMon.inp file using cuby keyword demon_keywords.
The interface supports calculations of:
- Energy
- Gradients
- Atomic charges
that can include:
- Ghost atoms
- Point charges
Applicable keywords
- charge
- multiplicity
- functional
- basisset
- basisset_elements
- demon_basis_file
- auxiliary_basis
- demon_auxis_file
- scf_integrals
- scf_limit
- scf_cycles
- demon_cdf_limit
- start_from_previous
- levelshift
- demon_keywords
- atomic_charges_method
- parallel