NWChem

NWChem is an ab initio and semiempirical computational chemistry software package.^[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.

Capabilities

• Molecular mechanics
• Molecular dynamics
• Hartree-Fock (Self-consistent field method)
• Density Functional Theory
• Post Hartree-Fock methods, including 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.

References

1. ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.1.5 pg 329, NWChem