Introduction

NWChem is computational chemistry software running on high-performance parallel supercomputers and common workstation clusters. NWChem uses standard quantum mechanics to describe electron wave functions or densities, to calculate the properties of molecules and periodic systems, and to simulate classical molecular dynamics and free energy.

For more information, visit the official NWChem website.

Programming language: Python

Brief description: scalable computational chemistry tool.

Open source license: ECL 2.0