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NWchem interface
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{BACK:Interfaces} 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::
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