##### LANGUAGES
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# Main Page

(Difference between revisions)
 Revision as of 16:16, 9 August 2010 (view source)Niri (Talk | contribs)← Older edit Revision as of 14:48, 14 December 2017 (view source)Edoapra (Talk | contribs) Newer edit → (189 intermediate revisions not shown) Line 1: Line 1: - '''MediaWiki has been successfully installed.''' + __NOTITLE__ + __NOTOC__ + =NWChem: Open Source High-Performance Computational Chemistry= - Consult the [http://meta.wikimedia.org/wiki/Help:Contents User's Guide] for information on using the wiki software. + [[File:Bylaska-Figure3.PNG|right|250px|caption]] + NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. - == NWChem == + NWChem software can handle: - * [http://www.mediawiki.org/wiki/Manual:Configuration_settings Configuration settings list] + - * [http://www.mediawiki.org/wiki/Manual:FAQ MediaWiki FAQ] + - * [https://lists.wikimedia.org/mailman/listinfo/mediawiki-announce MediaWiki release mailing list] + - ASCIIMath4Wiki: 15^2 + 10 = sqrt55225
+ *Biomolecules, nanostructures, and solid-state - Cite/Refbase: 16
+ *From quantum to classical, and all combinations + *Ground and excited-states + *Gaussian basis functions or plane-waves + *Scaling from one to thousands of processors + *Properties and relativistic effects - pchart4mw: '''INCOMPATIBLE WITH ASCIIMathWiki''' (I think I may have fixed that, Huub)
+ NWChem is actively developed by a consortium of developers and maintained by the [http://www.emsl.pnl.gov EMSL] located at the Pacific Northwest National Laboratory ([http://www.pnl.gov PNNL]) in Washington State. Researchers interested in contributing to NWChem should review the [http://www.nwchem-sw.org/index.php/Developer Developers page]. The code is distributed as open-source under the terms of the [http://www.opensource.org/licenses/ecl2.php Educational Community License version 2.0] (ECL 2.0). - + - Oct,5345,3110,1291 + - Nov,3452,3695,1047 + - Dec,7843,4712,1305 + - + - $0$ + The NWChem development strategy is focused on providing new and essential scientific capabilities to its users in the areas of kinetics and dynamics of chemical transformations, chemistry at interfaces and in the condensed phase, and enabling innovative and integrated research at EMSL. At the same time continued development is needed to enable NWChem to effectively utilize architectures of tens of petaflops and beyond. - 1/(1+exp(1+a)) + + The current version of NWChem is version 6.8 can be downloaded from this  [[https://github.com/nwchemgit/nwchem/releases/tag/v6.8-releaselink]]. - $\beta\,\!$ - \acute{a} \grave{a} \hat{a} \tilde{a} \breve{a} + === NWChem 6.8 is available for [[https://github.com/nwchemgit/nwchem/releases/tag/v6.8-release download]]=== - $\nabla \, \partial x \, dx \, \dot x \, \ddot y\, dy/dx\, \frac{dy}{dx}\, \frac{\partial^2 y}{\partial x_1\,\partial x_2}$ + == EMSL Arrows == - Preface + [[file:myarrowmovie.gif|right|200px|caption]] + Are you just learning NWChem and would like to have an easy way to generate input decks, check your output decks against a large database of calculations,  perform simple thermochemistry calculations, calculate the NMR and IR spectra of a modest size molecule, or just try out NWChem before installing it?  EMSL Arrows scientific service can help.  A Web API to EMSL Arrows is now available for Alpha testing. - [[Guidelines_for_Authors|Guidelines for Authors]] + For more information see [http://www.nwchem-sw.org/index.php/NWChem:Current_events#"EMSL_Arrows_-_An_Easier_Way_to_Use_NWChem"] and [http://www.nwchem-sw.org/index.php/EMSL_Arrows#"EMSL Arrows"] - Documentation - [[Intro|Introduction]] - [[Getting_Started|Getting Started]] + [https://arrows.emsl.pnnl.gov/api  ''' EMSL Arrows API'''] - [[Top-level|Top-level Directives]] + == NWChem Citation == - [[Nwarch|NWChem Architecture]] + Please cite the following reference when publishing results obtained with NWChem: - [[Functionality|Functionality]] + 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" - [[Geometry|Geometry]] + [http://dx.doi.org/doi:10.1016/j.cpc.2010.04.018 Comput. Phys. Commun. 181, 1477 (2010)] - + - [[Basis|Basis Sets]] + - + - [[ECP|Effective Core Potentials]] + - + - + - '''Quantum Mechanical Theories''' + - **[[SCF|Hartree-Fock or Self-consistent Field]] + - **[[DFT|Density Functional Theory (DFT) for Molecules]] + - **[[NWPW|Plane-Wave Density Functional Theory (plane-wave DFT)]] + - **[[Excited-State_Calculations|Excited-State Calculations (CIS, TDHF, TDDFT)]] + - **[[Relativistic|Relativistic All-electron Approximations]] + - **[[TCE|Tensor Contraction Engine Module: CI, MBPT, and CC]] + - **[[MP2|MP2]] + - **[[MCSCF|Multiconfiguration SCF]] + - **[[SELCI|Selected CI]] + - **[[CCSD|Coupled Cluster Calculations]] + - + - [[DRIVER|Geometry Optimization (minimization & transition state search)]] + - + - [[COSMO]] + - + - [[ONIOM|Hybrid Calculations with ONIOM]] + - + - [[QMMM|Combined quantum and molecular mechanics (QM/MM)]] + - + - [[Hessians|Hessians & Vibrational Frequencies]] + - + - [[Etrans|Electron Transfer Calculations with ET]] + - + - [[DPLOT|DPLOT]] + - + - [[Properties|Properties]] + - + - [[VSCF|VSCF]] + - + - [[ESP|Electrostatic potentials]] + - + - [[Prepare|Prepare]] + - + - [[MD|Molecular dynamics]] + - + - [[Analysis|Analysis]] + - + - [[DNTMC|Dynamical Nucleation Theory Monte Carlo]] + - + - [[Python|Controlling NWChem with Python]] + - + - [[Interface|Interfaces to Other Programs]] + - + - [[Sample|Sample input files]] + - + - [[Geometry_examples|Examples of geometries using symmetry]] + - + - [[Running|Running NWChem]] + - + - == References == + - +

# NWChem: Open Source High-Performance Computational Chemistry

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.

NWChem software can handle:

• Biomolecules, nanostructures, and solid-state
• From quantum to classical, and all combinations
• Ground and excited-states
• Gaussian basis functions or plane-waves
• Scaling from one to thousands of processors
• Properties and relativistic effects

NWChem is actively developed by a consortium of developers and maintained by the EMSL located at the Pacific Northwest National Laboratory (PNNL) in Washington State. Researchers interested in contributing to NWChem should review the Developers page. The code is distributed as open-source under the terms of the Educational Community License version 2.0 (ECL 2.0).

The NWChem development strategy is focused on providing new and essential scientific capabilities to its users in the areas of kinetics and dynamics of chemical transformations, chemistry at interfaces and in the condensed phase, and enabling innovative and integrated research at EMSL. At the same time continued development is needed to enable NWChem to effectively utilize architectures of tens of petaflops and beyond.