2010 NWChem Workshop

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2010 NWChem Workshop

2010 NWChem Workshop

Dec. 1-2, 2010
NCSA Building
Urbana, Illinois

NWChem is a computational chemistry package that can be used to perform electronic structure calculations on molecular and periodic systems as well as classical molecular dynamics simulations. It is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. The aim of the program is to provide scalable solutions for large-scale atomistic simulations. It has been ported to almost all high-performance computing platforms, workstations, PCs running LINUX, as well as clusters of desktop platforms or workgroup servers.

NWChem includes a range of capabilites including: Hartree Fock, Density Functional Theory (including most of the state-of-the-art exchange-correlation functionals), higher order many body approaches like Coupled Cluster Theory and MP2, relativistic approaches like Douglas-Kroll-Hess (DKH) and ZORA, Planewave based Car-Parrinello Molecular Dynamics (CPMD), Excited-State approaches using CIS, TDHF, TDDFT, EOMCC Theories, Classical Molecular Dynamics, Geometry Optimization (minimization, transition state), Vibrational frequencies, ONIOM, COSMO solvation model and various properties. The package also features a QM/MM module that allows one to combine most of the above approaches in a seamless manner.

NWChem is developed and maintained by the Environmental Molecular Sciences Laboratory at the Pacific Northwest National Laboratory in Washington State. The latest release, NWChem 6.0, is distributed under the terms of the Educational Community License version 2.0.

This workshop is aimed at new and experienced users of NWChem. Basic knowledge of computational chemistry is desirable. A hands-on approach will be adopted and participants will have the opportunity to explore the various capabilities as well as interact with NWChem developers present at the tutorial sessions. Users and developers interested in developing and implementing new capabilities in NWChem are also welcome.