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"
  }