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NWChem

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General Description

NWChem is a computational chemistry package designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project.

Code capabilities include the calculation of molecular electronic energies and analytic gradients using Hartree-Fock self-consistent field (SCF) theory, Gaussian DFT, and second-order perturbation theory. For all methods, geometry optimization is available to determine energy minima and transition states. Classical molecular dynamics capabilities provide for the simulation of macromolecules and solutions, including the computation of free energies using a variety of force fields.

NWChem is scalable, both in its ability to treat large problems efficiently and in its utilization of available parallel computing resources. The code uses the parallel programming tools TCGMSG and the Global Array (GA) library. NWChem has been optimized to perform calculations on large molecules using large parallel computers, and it is unique in this regard.

Basic Usage

Useful Options

Please cite the following reference when publishing results obtained with NWChem:

M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, 
D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, 
"NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" 
Comput. Phys. Commun. 181, 1477 (2010) 

Further Information

See the official website: NWChem