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NWchem interface
This revision is from 2010/11/10 16:09. You can Restore it.
Interface to NWChem 6.0 (Free).
Very basic interface to the program with limited set of methods supported. Could be easily extended to cover more functions of NWChem.
Versions supported
The interface was developed for NWCchem 6.0, compatibility with earlier version is not known.
Methods
specified by method keyword:
- hf
- dft
Keywords
- mem
- charge
- method
- basisset
- multiplicity
- electronic_spin
- density_fitting
- auxiliary_basis
- functional
- constrained_dft
- cdft_constraints
- cdft_population
- atomic_charges_method
- energy_decomposition
- scf_cycles
- start_from_previous
- use_old_results