NWChem

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NWChem

Developed by	Pacific Northwest National Laboratory
Latest release	5.1 / January, 2008
OS	Linux, FreeBSD, Unix and like operating systems, Microsoft Windows, Mac OS X
Genre	Computational Chemistry
License	EMSL Software User Agreement
Website	www.emsl.pnl.gov

NWChem is an ab initio computational chemistry software package which also includes molecular mechanics and molecular dynamics functionality.^[1] It was 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 Theory, Modeling & Simulation program 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.

[edit] Capabilities

Molecular mechanics
Molecular dynamics
Hartree-Fock (Self-consistent field method)
Density Functional Theory
Post Hartree-Fock methods, including MP2 in the resolution of identity approximation (RI-MP2), multiconfigurational self-consistent-field (MCSCF) theory, selected configuration interaction (CI), Møller-Plesset perturbation theory (MP2, MP3, MP4), Configuration interaction (CISD, CISDT, CISDTQ), and Coupled cluster theory (CCSD, CCSDT, CCSDTQ, EOMCCSD, EOMCCSDT, EOMCCSDTQ). The Tensor Contraction Engine, or TCE, provides most of the functionality for the correlated methods, and can be used to develop additional many-body methods using a Python interface. A full list of approximate coupled-cluster methods is available on the website.