NWchem interface

Difference between revisions from 2010/11/10 16:09 and 1999/11/30 00:00.



Interface to [NWChem 6.0|http://www.nwchem-sw.org] (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