nwchem.basic¶
Description¶
A very simple plugin for main NWChem’s nwchem
executable.
Inputs¶
StructureData
A structure.
ParameterData
(optional)A dictionary with control variables. An example (default values):
{ "abbreviation": "aiida_calc", # Short name for the computation "title": "AiiDA NWChem calculation", # Long name for the computation "basis": # Basis per chemical type { "Ba": "library 6-31g", "Ti": "library 6-31g", "O": "library 6-31g", }, "task": "scf", # Computation task "add_cell": True, # Include cell parameters? }
Outputs¶
ParameterData
A dictionary with energy values. For example:
{ "nuclear_repulsion_energy": "9.194980930276", "one_electron_energy": "-122.979939235872", "total_scf_energy": "-75.983997570474", "two_electron_energy": "37.800960735123" }