NWChem - Revision history

Carl McBride: Added a recent publication

2012-06-27T13:34:41Z

Added a recent publication

← Older revision		Revision as of 15:34, 27 June 2012
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	[http://~~www~~.~~emsl~~.~~pnl~~.~~gov~~/~~docs~~/~~nwchem~~/~~nwchem~~.~~html~~ NWChem] is a computational chemistry package that is 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).		'''NWChem''' <ref>[http://dx.doi.org/10.1016/S0010-4655(00)00065-5 Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma, Theresa L. Windus and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)]</ref><ref>[http://dx.doi.org/10.1016/j.cpc.2010.04.018 M. Valieva, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J. J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus and W.A. de Jong "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations", Computer Physics Communications '''181''' pp. 1477-1489 (2010)]</ref> is a computational chemistry package that is 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).
	==References==		==References==
	#[http://dx.~~doi~~.~~org~~/~~10.1016~~/~~S0010-4655(00)00065-5 Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I~~. ~~Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma1, Theresa L. Windus1 and Adrian T. Wong "High performance computational chemistry: An overview of~~ NWChem ~~a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)~~]		<references/>
			==External links==
			*[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html NWChem home page]



	[[Category: Materials modelling and computer simulation codes]]		[[Category: Materials modelling and computer simulation codes]]

Nice and Tidy at 18:00, 30 October 2007

2007-10-30T18:00:16Z

← Older revision		Revision as of 20:00, 30 October 2007
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	==References==		==References==
	#[http://dx.doi.org/10.1016/S0010-4655(00)00065-5 Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma1, Theresa L. Windus1 and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)]		#[http://dx.doi.org/10.1016/S0010-4655(00)00065-5 Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma1, Theresa L. Windus1 and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)]
	[[Category: Materials ~~modeling~~ and ~~Computer~~ simulation codes]]		[[Category: Materials modelling and computer simulation codes]]

Carl McBride: NWCHEM moved to NWChem

2007-04-26T14:04:32Z

NWCHEM moved to NWChem

← Older revision	Revision as of 16:04, 26 April 2007
(No difference)

Carl McBride at 14:04, 26 April 2007

2007-04-26T14:04:19Z

← Older revision		Revision as of 16:04, 26 April 2007
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	[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html ~~Computational chemistry package~~] is a computational chemistry package that is 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).		[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html NWChem] is a computational chemistry package that is 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).
	==References==		==References==
	#[http://dx.doi.org/10.1016/S0010-4655(00)00065-5 Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma1, Theresa L. Windus1 and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)]		#[http://dx.doi.org/10.1016/S0010-4655(00)00065-5 Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma1, Theresa L. Windus1 and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)]
	[[Category: Materials modeling and Computer simulation codes]]		[[Category: Materials modeling and Computer simulation codes]]

Carl McBride at 14:03, 26 April 2007

2007-04-26T14:03:44Z

← Older revision		Revision as of 16:03, 26 April 2007
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	[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Computational chemistry package] is a computational chemistry package that is 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).		[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Computational chemistry package] is a computational chemistry package that is 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).
	==References==		==References==
	#[http:dx.doi.org/10.1016/S0010-4655(00)00065-5 Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma1, Theresa L. Windus1 and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)]		#[http://dx.doi.org/10.1016/S0010-4655(00)00065-5 Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma1, Theresa L. Windus1 and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)]
	[[Category: Materials modeling and Computer simulation codes]]		[[Category: Materials modeling and Computer simulation codes]]

Carl McBride at 14:03, 26 April 2007

2007-04-26T14:03:14Z

← Older revision		Revision as of 16:03, 26 April 2007
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	[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Computational chemistry package] is a computational chemistry package that is 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).		[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Computational chemistry package] is a computational chemistry package that is 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).
	==References==		==References==
	#[http:dx.doi.org/ Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma1, Theresa L. Windus1 and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)]		#[http:dx.doi.org/10.1016/S0010-4655(00)00065-5 Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma1, Theresa L. Windus1 and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)]
	[[Category: Materials modeling and Computer simulation codes]]		[[Category: Materials modeling and Computer simulation codes]]

Carl McBride at 14:02, 26 April 2007

2007-04-26T14:02:57Z

← Older revision		Revision as of 16:02, 26 April 2007
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	[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Computational chemistry package] is a computational chemistry package that is 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).		[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Computational chemistry package] is a computational chemistry package that is 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).
			==References==
			#[http:dx.doi.org/ Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma1, Theresa L. Windus1 and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)]
	[[Category: Materials modeling and Computer simulation codes]]		[[Category: Materials modeling and Computer simulation codes]]

Carl McBride at 13:59, 26 April 2007

2007-04-26T13:59:08Z

← Older revision		Revision as of 15:59, 26 April 2007
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	[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Computational chemistry package]		[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Computational chemistry package] is a computational chemistry package that is 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).
	[[Category: Materials modeling and Computer simulation codes]]		[[Category: Materials modeling and Computer simulation codes]]

Carl McBride at 15:58, 26 February 2007

2007-02-26T15:58:53Z

← Older revision		Revision as of 17:58, 26 February 2007
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	[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Computational chemistry package]		[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Computational chemistry package]
			[[Category: Materials modeling and Computer simulation codes]]

Elomba: New page: [http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Computational chemistry package]

2007-02-22T08:28:32Z

New page: [http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Computational chemistry package]

New page

[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Computational chemistry package]