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272 lines
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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2 Final//EN">
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<!--Converted with jLaTeX2HTML 2002 (1.62) JA patch-1.4
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patched version by: Kenshi Muto, Debian Project.
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LaTeX2HTML 2002 (1.62),
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original version by: Nikos Drakos, CBLU, University of Leeds
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* revised and updated by: Marcus Hennecke, Ross Moore, Herb Swan
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* with significant contributions from:
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Jens Lippmann, Marek Rouchal, Martin Wilck and others -->
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<HTML>
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<HEAD>
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<TITLE>1. Introduction</TITLE>
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<META NAME="description" CONTENT="1. Introduction">
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<!--Navigation Panel-->
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<A NAME="tex2html996"
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HREF="node4.html">
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<IMG WIDTH="37" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="next" SRC="next.png"></A>
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<BR>
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<B> Next:</B> <A NAME="tex2html997"
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HREF="node4.html">2. Getting Started</A>
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<B> Up:</B> <A NAME="tex2html993"
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HREF="user.html">user</A>
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<B> Previous:</B> <A NAME="tex2html987"
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HREF="node2.html">Contents</A>
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  <B> <A NAME="tex2html995"
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HREF="node2.html">Contents</A></B>
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<BR>
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<BR>
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<!--End of Navigation Panel-->
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<!--Table of Child-Links-->
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<A NAME="CHILD_LINKS"><STRONG>Subsections</STRONG></A>
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<UL>
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<LI><A NAME="tex2html998"
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HREF="node3.html#SECTION00310000000000000000">1.1 Citation</A>
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<LI><A NAME="tex2html999"
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HREF="node3.html#SECTION00320000000000000000">1.2 User Feedback</A>
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</UL>
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<!--End of Table of Child-Links-->
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<HR>
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<H1><A NAME="SECTION00300000000000000000">
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1. Introduction</A>
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</H1>
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<A NAME="sec:intro"></A>
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<P>
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NWChem is a computational chemistry package designed to run on
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high-performance parallel supercomputers.
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Code capabilities include the calculation of molecular electronic
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energies and analytic gradients using Hartree-Fock self-consistent field (SCF) theory, Gaussian
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density function theory (DFT), and second-order perturbation theory.
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For all methods, geometry optimization is available to determine energy minima and transition states.
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Classical molecular dynamics capabilities
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provide for the simulation of macromolecules and solutions, including
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the computation of free energies using a variety of force fields.
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<P>
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NWChem is scalable, both in its ability to treat large problems
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efficiently, and in its utilization of available parallel computing
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resources. The code uses the parallel programming tools TCGMSG and
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the Global Array (GA) library developed at PNNL for the High Performance
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Computing and Communication (HPCC) grand-challenge
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software program and the Environmental Molecular Sciences Laboratory
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(EMSL) Project. NWChem has been optimized to perform calculations on
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large molecules using large parallel computers, and it is unique in
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this regard.
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<P>
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This document is intended as an aid to chemists using the code for
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their own applications. Users are not expected to have a detailed
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understanding of the code internals, but some familiarity with the
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overall structure of the code, how it handles information, and the
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nature of the algorithms it contains will generally be helpful. The
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following sections describe the structure of the input file, and give
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a brief overview of the code architecture. All input directives
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recognized by the code are described in detail, with options,
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defaults, and recommended usages, where applicable. The appendices
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present additional information on the molecular geometry and basis
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function libraries included in the code.
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<P>
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<H1><A NAME="SECTION00310000000000000000">
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1.1 Citation</A>
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</H1>
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<P>
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The EMSL Software Agreement stipulates that the use of NWChem will be
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acknowledged in any publications which use results obtained with
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NWChem. The acknowledgment should be of the form:
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<P>
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<BLOCKQUOTE>NWChem Version 4.6, as developed and distributed by
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Pacific Northwest National Laboratory, P. O. Box 999, Richland,
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Washington 99352 USA, and funded by the U. S. Department of Energy,
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was used to obtain some of these results.
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</BLOCKQUOTE>
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<P>
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The words ``A modified version of'' should be added at the beginning,
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if appropriate. <EM>Note: Your EMSL Software Agreement contains the
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complete specification of the required acknowledgment.</EM>
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<P>
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Please use the following citation when publishing results obtained
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with NWChem:
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<BLOCKQUOTE>
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Straatsma, T.P.; Aprà, E.; Windus, T.L.; Bylaska, E.J.; de Jong, W.;
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Hirata, S.; Valiev, M.; Hackler, M.; Pollack, L.; Harrison, R.;
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Dupuis, M.; Smith, D.M.A; Nieplocha, J.; Tipparaju V.; Krishnan, M.;
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Auer, A.A.; Brown, E.; Cisneros, G.; Fann, G.; Früchtl, H.; Garza, J.;
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Hirao, K.; Kendall, R.; Nichols, J.; Tsemekhman, K.; Wolinski, K.;
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Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.;
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Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.;
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Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.;
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Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima,
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T.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas,
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G.; van Lenthe, J.; Wong, A.; Zhang, Z.; <EM>NWChem, A Computational
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Chemistry Package for Parallel Computers, Version 4.6</EM> (2004),
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Pacific Northwest National Laboratory, Richland, Washington
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99352-0999, USA.
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<BR><EM>High Performance Computational Chemistry: an Overview of NWChem a
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Distributed Parallel Application</EM>, Kendall, R.A.; Aprà, E.;
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Bernholdt, D.E.; Bylaska, E.J.; Dupuis, M.; Fann, G.I.; Harrison,
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R.J.; Ju, J.; Nichols, J.A.; Nieplocha, J.; Straatsma, T.P.; Windus,
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T.L.; Wong, A.T. Computer Phys. Comm., 2000, <B>128</B>, 260-283 .
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</BLOCKQUOTE>
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<P>
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If you use the DIRDYVTST portion of NWChem, please also use the additional
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citation:
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<BLOCKQUOTE>
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DIRDYVTST, Yao-Yuan Chuang and Donald G. Truhlar,
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Department of Chemistry and Super Computer Institute,
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University of Minnesota; Ricky A. Kendall,Scalable Computing Laboratory,
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Ames Laboratory and Iowa State University; Bruce C. Garrett and Theresa L.
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Windus, Environmental Molecular Sciences Laboratory, Pacific Northwest
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Laboratory.
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</BLOCKQUOTE>
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<P>
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<H1><A NAME="SECTION00320000000000000000">
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1.2 User Feedback</A>
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</H1>
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<P>
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This software comes without warranty or guarantee of support,
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but we do try to meet the needs of our user community. Please send bug
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reports, requests for enhancement, or other comments to
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<P>
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<PRE>
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nwchem-users@emsl.pnl.gov
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</PRE>
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<P>
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When reporting problems, please provide as much information as possible,
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including:
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<P>
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<UL>
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<LI>detailed description of problem
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</LI>
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<LI>site name </LI>
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<LI>platform you are running on, including
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<UL>
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<LI>vendor name
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</LI>
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<LI>computer model
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</LI>
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<LI>operating system
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</LI>
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<LI>compiler
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</LI>
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</UL>
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</LI>
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<LI>input file
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</LI>
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<LI>output file
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</LI>
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</UL>
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<P>
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Users can also subscribe to the <TT>nwchem-users@emsl.pnl.gov</TT>
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electronic mailing list itself.
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This is intended as a general forum through which code
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users can contact one another and the developers, to share experience
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with the code and discuss problems. Announcements of new releases and
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bug fixes will also be made to this list.
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<P>
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To subscribe to the user list, send a message to
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<PRE>
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majordomo@emsl.pnl.gov
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</PRE>
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The body of the message must contain the line
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<PRE>
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subscribe nwchem-users
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</PRE>
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<P>
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The automated list manager is capable of recognizing a number of
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commands, including ; ``subscribe'', ``unsubscribe'', ``get'', ``index'',
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``which'', ``who'', ``info'' and ``lists''. The command ``end'' halts
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processing of commands. It will provide some help if the message
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includes the line <TT>help</TT> in the body.
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<P>
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<P>
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<HR>
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<BR>
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<B> Next:</B> <A NAME="tex2html997"
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HREF="node4.html">2. Getting Started</A>
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<B> Up:</B> <A NAME="tex2html993"
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HREF="user.html">user</A>
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<B> Previous:</B> <A NAME="tex2html987"
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HREF="node2.html">Contents</A>
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  <B> <A NAME="tex2html995"
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HREF="node2.html">Contents</A></B>
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<ADDRESS>
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Edoardo Apra
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2004-05-25
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</ADDRESS>
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