Software : NWChem : NWChem


(as of 11/10/2015)
LicenseOpen Source

Software Overview

Main Features

  • Extensive QM/MM capabilities
  • Scalable Plane-Wave module
  • Molecular Dynamics module
  • DFT ground state calculations
  • TDDFT excited state calculations

NWChem is an open source computation chemistry software package. It is developed by a consortium of scientists but maintained at the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL).

The software provides a variety of modules to study reactive chemical processes such as protein functions and photosynthesis. The Molecular Dynamics module can be used to simulate biomolecular systems, such as nanostructures, biomolecules, and actinide complexes. The scalable plane-wave module allows you to use Self-Interaction Correction and exact exchange for complex liquid, molecular, and solid-state systems. The package also comes with density functional theory (DFT) and time-dependent density functional theory (TDDFT) tools that can be used to perform ground state and excited state calculations.

NWChem is utilized by researchers worldwide. The software is loaded with powerful tools that will help you investigate chemical processes and boasts an active user community. The NWChem software package is a must-have tool for researchers exploring the properties, structure, and reactivity of chemical and biological species.

▶ Primary file extension

.CUBE – Gaussian Cube File

▶ Other file extensions used by NWChem 6

Supported File Types
.CUBGaussian Cube File

Updated: November 10, 2015