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 about NWChem, visit the NWChem official website.

Programming language: Python

Brief description: scalable computational chemistry tools

Open source license: ECL 2.0

For NWChem 6.8.1 on CentOS 7.6, you are advised to use the dedicated software porting function of the Kunpeng DevKit to port NWChem to the Kunpeng platform. For details, see Dedicated Software Porting.