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<TITLE>37. Interfaces to Other Programs</TITLE>
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<B> Next:</B> <A NAME="tex2html1777"
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HREF="node40.html">38. Acknowledgments</A>
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<B> Up:</B> <A NAME="tex2html1773"
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HREF="user.html">user</A>
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<B> Previous:</B> <A NAME="tex2html1767"
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HREF="node38.html">36. Controlling NWChem with</A>
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  <B> <A NAME="tex2html1775"
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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="tex2html1778"
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HREF="node39.html#SECTION003910000000000000000">37.1 <TT>NBO</TT> -- Natural Bond Orbital Analysis</A>
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<LI><A NAME="tex2html1779"
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HREF="node39.html#SECTION003920000000000000000">37.2 <TT>DIRDYVTST</TT> -- DIRect Dynamics for Variational Transition State Theory</A>
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<UL>
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<LI><A NAME="tex2html1780"
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HREF="node39.html#SECTION003921000000000000000">37.2.1 Introduction</A>
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<LI><A NAME="tex2html1781"
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HREF="node39.html#SECTION003922000000000000000">37.2.2 Files</A>
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<LI><A NAME="tex2html1782"
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HREF="node39.html#SECTION003923000000000000000">37.2.3 Detailed description of the input</A>
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<UL>
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<LI><A NAME="tex2html1783"
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HREF="node39.html#SECTION003923100000000000000">37.2.3.1 Use of symmetry</A>
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<LI><A NAME="tex2html1784"
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HREF="node39.html#SECTION003923200000000000000">37.2.3.2 Basis specification</A>
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<LI><A NAME="tex2html1785"
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HREF="node39.html#SECTION003923300000000000000">37.2.3.3 Effective core potentials</A>
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<LI><A NAME="tex2html1786"
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HREF="node39.html#SECTION003923400000000000000">37.2.3.4 General input strings</A>
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<LI><A NAME="tex2html1787"
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HREF="node39.html#SECTION003923500000000000000">37.2.3.5 POLYRATE related options</A>
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<UL>
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<LI><A NAME="tex2html1788"
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HREF="node39.html#SECTION003923510000000000000">37.2.3.5.1 GENERAL section</A>
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<LI><A NAME="tex2html1789"
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HREF="node39.html#SECTION003923520000000000000">37.2.3.5.2 REACT1, REACT2, PROD1, PROD2, and START sections</A>
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<LI><A NAME="tex2html1790"
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HREF="node39.html#SECTION003923530000000000000">37.2.3.5.3 PATH section</A>
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</UL>
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<LI><A NAME="tex2html1791"
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HREF="node39.html#SECTION003923600000000000000">37.2.3.6 Restart</A>
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<LI><A NAME="tex2html1792"
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HREF="node39.html#SECTION003923700000000000000">37.2.3.7 Example</A>
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</UL></UL></UL>
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<!--End of Table of Child-Links-->
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<HR>
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<H1><A NAME="SECTION003900000000000000000">
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37. Interfaces to Other Programs</A>
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</H1>
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<A NAME="sec:interface"></A>
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<P>
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NWChem has interfaces to several different packages which are listed below.
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In general, the NWChem authors work with the authors of the other packages
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to make sure that the interface works. However, any problems with the
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interface should be reported to the
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<TT>nwchem-users@emsl.pnl.gov</TT> e-mail list.
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<P>
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<H1><A NAME="SECTION003910000000000000000"></A>
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<A NAME="sec:nbo"></A>
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<BR>
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37.1 <TT>NBO</TT> -- Natural Bond Orbital Analysis
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</H1>
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<PRE>
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NBO
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...
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END
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</PRE>
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<P>
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This directive is used to run the NBO package within NWChem. (To only print
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out an input file for NBO, see Section <A HREF="node30.html#sec:Nbofile">28.1.1</A>.) The current
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version of NBO in NWChem is version 5.0.
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<P>
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Inside the NBO block are the typical commands that would be needed for NBO
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(Please see an NBO user's manual for more information.). The following
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directive is needed to execute NBO.
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<PRE>
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task nbo
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</PRE>
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As an example:
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<P>
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<PRE>
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title "Methylamine...rhf/3-21g//Pople-Gordon standard geometry"
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start methylamine
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echo
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memory 8 mw
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basis
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C library 3-21g
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N library 3-21g
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H library 3-21g
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end
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geometry
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C .052902 .711852 .000000
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N .052902 -.758148 .000000
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H -.974760 1.075185 .000000
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H .566733 1.075185 .889981
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H .566733 1.075185 -.889981
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H -.423217 -1.094815 .824662
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H -.423217 -1.094815 -.824662
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symmetry c1
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end
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task SCF energy
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nbo
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$nbo cmo $end
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end
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task nbo
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</PRE>
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<P>
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<H1><A NAME="SECTION003920000000000000000"></A>
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<A NAME="sec:dirdyvtst"></A>
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<BR>
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37.2 <TT>DIRDYVTST</TT> -- DIRect Dynamics for Variational Transition State Theory
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</H1>
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<P>
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by Bruce C. Garrett,
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<BR>
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Environmental Molecular Sciences Laboratory,
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<BR>
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Pacific Northwest Laboratory, Richland, Washington
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<BR>
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<BR>
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Yao-Yuan Chuang and Donald G. Truhlar,
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<BR>
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Department of Chemistry and Super Computer Institute,
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<BR>
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University of Minnesota, MN 55455-0431
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<BR>
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<BR>
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and interfaced to NWChem by
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<BR>
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<BR>
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Ricky A. Kendall,
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<BR>
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Scalable Computing Laboratory,
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<BR>
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Ames Laboratory and Iowa State University, Ames, IA 50011
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<BR>
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<BR>
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Theresa L. Windus,
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<BR>
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Environmental Molecular Sciences Laboratory,
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<BR>
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Pacific Northwest Laboratory, Richland, Washington
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<P>
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If you use the DIRDYVTST portion of NWChem, please use following citation
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in addition to the usual NWChem citation from Section <A HREF="node3.html#sec:intro">1</A>:
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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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<H2><A NAME="SECTION003921000000000000000">
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37.2.1 Introduction</A>
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</H2>
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<P>
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By using DIRDYVTST, a user can carry out electronic structure calculations
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with NWChem and use the resulting energies, gradients, and Hessians for
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direct dynamics calculations with <A NAME="tex2html92"
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HREF="http://comp.chem.umn.edu/polyrate/">POLYRATE</A>.
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This program prepares the file30 input for <A NAME="tex2html93"
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HREF="http://comp.chem.umn.edu/polyrate/">POLYRATE</A>
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from NWChem
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electronic structure calculations of energies, gradients and Hessians at the
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reactant, product, and saddle point geometries and along the minimum
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energy path. Cartesian geometries for the reactants, products, and
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saddle points need to be input to this program; optimization of
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geometries is not performed in this program. Note that <code>DIRDYVTST</code> is
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based on the <A NAME="tex2html94"
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HREF="http://comp.chem.umn.edu/dirdyg/">DIRDYGAUSS program</A>
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and is similar to two other programs: <A NAME="tex2html95"
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HREF="http://comp.chem.umn.edu/ddutil/">DDUTILITIES</A>
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and <A NAME="tex2html96"
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HREF="http://comp.chem.umn.edu/gaussrate/">GAUSSRATE</A>. Users of this module are
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encouraged to read the
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<A NAME="tex2html97"
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HREF="http://comp.chem.umn.edu/polyrate/">POLYRATE</A>
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manual since they will need to
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create the file fu5 input to run calculations with <A NAME="tex2html98"
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HREF="http://comp.chem.umn.edu/polyrate/">POLYRATE</A>.
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<P>
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Notes about the code:
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<P>
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Input. The code has been written to parallel, as much as possible,
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the <code>POLYRATE</code> code.
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<P>
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Output. There is one default output file for each <code>DIRDYVTST</code> run - .file30.
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<P>
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Integrators for following the reaction path.
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Currently the Euler and three Page-McIver (PM) methods
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are implemented. The PM methods are the local quadratic approximation
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(LQA), the corrected LQA (CLQA), and the cubic (CUBE) algorithm.
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The PM methods are implemented so that the Hessian can be reused at
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intermediate steps at which only the gradient is updated.
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<P>
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<H2><A NAME="SECTION003922000000000000000">
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37.2.2 Files</A>
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</H2>
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<P>
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Test runs are located in directories in <code>$NWCHEM_TOP/QA/tests</code>. Test
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runs are available for two systems: <IMG
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WIDTH="58" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
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SRC="img334.gif"
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ALT="$H + H_2$"> and <IMG
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WIDTH="71" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
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SRC="img335.gif"
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ALT="$OH + H_2$">.
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<P>
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The <IMG
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WIDTH="58" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
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SRC="img334.gif"
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ALT="$H + H_2$"> test uses the Euler integration method at the SCF/3-21G level
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of theory to calculate points along the reaction path.
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This test is located in the <code>$NWCHEM_TOP/QA/tests/h3tr1</code> directory.
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<P>
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The <IMG
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WIDTH="71" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
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SRC="img335.gif"
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ALT="$OH + H_2$"> test uses the Page-McIver CUBE algorithm to calculate points
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on the SCF/3-21G surface and does additional single point calculations at
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the SCF/6-31G* level of theory. This test is located in the
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<code>$NWCHEM_TOP/QA/tests/oh3tr3</code> directory.
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<P>
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Note: These tests are set up with SCF, however, other levels of
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theory can be used. The initial hessian calculations at the reactants,
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products and saddle point can cause some problems when numerical hessians
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are required (especially when there is symmetry breaking in the wavefunction).
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<P>
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<H2><A NAME="SECTION003923000000000000000">
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37.2.3 Detailed description of the input</A>
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</H2>
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<P>
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The input consists of keywords for NWChem and keywords related to <code>POLYRATE</code>
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input. The first set of inputs are for NWChem with the general input block
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of the form:
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<P>
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<PRE>
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DIRDYVTST [autosym [real tol default 1d-2] | noautosym]
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[THEORY <string theory> [basis <string basis default "ao basis">] \
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[ecp <string ecp>] [input <string input>]]
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[SPTHEORY <string theory> [basis <string basis default "ao basis">] \
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[ecp <string ecp>] [input <string input>]]
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...
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END
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</PRE>
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<P>
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<H3><A NAME="SECTION003923100000000000000">
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37.2.3.1 Use of symmetry</A>
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</H3>
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The use of symmetry in the calculation is controlled by the keyword
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<code>autosym | noautosym</code> which is used as described in the geometry
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directive (see Section <A HREF="node8.html#sec:geom">6</A>).
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<code>Autosym</code> is on by default. A couple words of warning here.
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The tolerance related to <code>autosym</code> can cause problems when taking the
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initial step off of the transition state. If the tolerance is too large and
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the initial step relatively small,
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the resulting geometry will be close to a higher symmetry than is really
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wanted and the molecule will be symmetrized into the higher symmetry.
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To check this, the code prints out the symmetry at each geometry along the
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path. It is up to the user to check the symmetry and make sure that
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it is the required one. In preverse cases, the user may need to turn
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<code>autosym</code> off (<code>noautosym</code>) if changing the tolerance doesn't
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produce the desired results. In the case that autosym is used, the
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user does not need to worry about the different alignment of the molecule
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between NWChem and POLYRATE, this is taken care of internally in the
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DIRDYVTST module.
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<P>
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<H3><A NAME="SECTION003923200000000000000">
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37.2.3.2 Basis specification</A>
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</H3>
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The basis name on the theory or sptheory directive is that
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specified on a basis set directive (see Section <A HREF="node9.html#sec:basis">7</A>) and
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<EM>not</EM> the name of a standard basis in the library. If not
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specified, the basis set for the sptheory defaults to the
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theory basis which defaults to <code>"ao basis"</code>.
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<P>
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<H3><A NAME="SECTION003923300000000000000">
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37.2.3.3 Effective core potentials</A>
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</H3>
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If an effective core potential is specified in the usual fashion (see
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Section <A HREF="node10.html#sec:ecp">8</A>) outside of the <code>DIRDYVTST</code> input then this will be
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used in all calculations. If an alternative ECP name (the name
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specified on the ECP directive in the same manner as done for basis
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sets) is specified on one of the theory directives, then this ECP will
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be used in preference for that level of theory.
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<P>
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<H3><A NAME="SECTION003923400000000000000">
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37.2.3.4 General input strings</A>
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</H3>
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<P>
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For many purposes, the ability to specify the theory, basis and
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effective core potential is adequate. All of the options for each
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theory are determined from their independent input blocks. However,
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if the same theory (e.g., DFT) is to be used with different options
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for theory and sptheory, then the general input strings must
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be used. These strings are processed as NWChem input each time the
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theoretical calculation is invoked. The strings may contain any NWChem
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input, except for options pertaining to <code>DIRDYVTST</code> and the task directive.
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The intent is that the strings be used just to control the options
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pertaining to the theory being used.
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<P>
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A word of caution. Be sure to check that the options are producing
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the desired results. Since the NWChem database is persistent,
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the input strings should fully define the calculation you wish to have happen.
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<P>
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For instance, if the theory model is DFT/LDA/3-21g and the
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sptheory model is DFT/B3LYP/6-311g**, the <code>DIRDYVTST</code> input might look like this
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<PRE>
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dirdyvtst
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theory dft basis 3-21g input "dft\; xc\; end"
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sptheory dft basis 6-311g** input "dft\; xc b3lyp\; end"
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....
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end
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</PRE>
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The empty <code>XC</code> directive restores the default LDA
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exchange-correlation option (see Section <A HREF="node13.html#sec:xc">11.3</A>). Note that
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semi-colons and other quotation marks inside the input string must be
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preceded by a backslash to avoid special interpretation.
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<P>
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<H3><A NAME="SECTION003923500000000000000">
|
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37.2.3.5 POLYRATE related options</A>
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</H3>
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<P>
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These keyword options are simlar to the <code>POLYRATE</code> input format, except there
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are no ENERGETICS, OPTIMIZATION, SECOND, TUNNELING, and RATE sections.
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<P>
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<H4><A NAME="SECTION003923510000000000000">
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37.2.3.5.1 GENERAL section</A>
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</H4>
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<P>
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The GENERAL section has the following format:
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<P>
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<PRE>
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*GENERAL
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[TITLE <string title>]
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ATOMS
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<integer num> <string tag> [<real mass>]
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...
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END
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[SINGLEPOINT]
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[SAVEFILE (vecs || hess || spc)
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</PRE>
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<P>
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Descriptions
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<P>
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TITLE is a keyword that allows the user to input a description of
|
|
the calculation. In this version, the user can only have a
|
|
single-line description.
|
|
|
|
<P>
|
|
For example:
|
|
TITLE Calculation of D + HCl reaction
|
|
|
|
<P>
|
|
ATOMS is a list keyword that is used to input a list of
|
|
the atoms. It is similar to <code>POLYRATE</code> in that the order of the
|
|
atom and the atomic symbol are required in a single line. If
|
|
isotope of the element is considered then the atomic mass is
|
|
required in units of amu.
|
|
|
|
<P>
|
|
For example:
|
|
<PRE>
|
|
ATOMS
|
|
1 H 2.014
|
|
2 H
|
|
3 Cl
|
|
END
|
|
</PRE>
|
|
|
|
<P>
|
|
SINGLEPOINT is a keyword that specifies that a single
|
|
point calculation is to be performed at the reactants,
|
|
products and saddle point geometries. The type of
|
|
single point calculation is specified in the <code>sptheory</code>
|
|
line.
|
|
|
|
<P>
|
|
SAVEFILE is a keyword that specifies that NWChem files
|
|
are to be saved. Allowed values of variable input to
|
|
SAVEFILE are vecs, hess, and spc for saving the files
|
|
base theory movecs, base theory hessian and singlepoint
|
|
calculation movecs.
|
|
|
|
<P>
|
|
|
|
<H4><A NAME="SECTION003923520000000000000">
|
|
37.2.3.5.2 REACT1, REACT2, PROD1, PROD2, and START sections</A>
|
|
</H4>
|
|
|
|
<P>
|
|
These sections have the following format:
|
|
<PRE>
|
|
*(REACT1 || REACT2 || PROD1 || PROD2 || START)
|
|
GEOM
|
|
<integer num> <real x y z>
|
|
...
|
|
END
|
|
SPECIES (ATOMIC || LINRP || NONLINRP || LINTS || NONLINTS default NONLINRP)
|
|
</PRE>
|
|
|
|
<P>
|
|
REACT1 and REACT2 are input for each of the reactants and PROD1 and PROD2
|
|
are input for each of the products. REACT1 and PROD1 are required. START
|
|
is the input for the transition state if one exists, or starting point to
|
|
follow downhill the MEP.
|
|
|
|
<P>
|
|
Descriptions
|
|
|
|
<P>
|
|
GEOM is a list keyword that indicates the geometry of the molecule
|
|
in Cartesian coordinates with atomic unit.
|
|
|
|
<P>
|
|
For example:
|
|
<PRE>
|
|
GEOM
|
|
1 0.0 0.0 0.0
|
|
2 0.0 0.0 1.5
|
|
END
|
|
</PRE>
|
|
|
|
<P>
|
|
SPECIES is a variable keyword that indicates the type of the
|
|
molecule. Options are: ATOMIC (atomic reactant or product),
|
|
LINRP (linear reactant or product), NONLINRP
|
|
(nonlinear reactant or product), LINTS (linear transition
|
|
state), and NONLINTS (nonlinear transition state).
|
|
|
|
<P>
|
|
For example:
|
|
SPECIES atomic
|
|
|
|
<P>
|
|
|
|
<H4><A NAME="SECTION003923530000000000000">
|
|
37.2.3.5.3 PATH section</A>
|
|
</H4>
|
|
|
|
<P>
|
|
The Path section has the format:
|
|
|
|
<P>
|
|
<PRE>
|
|
*PATH
|
|
[SCALEMASS <real scalemass default 1.0>]
|
|
[SSTEP <real sstep default 0.01>]
|
|
[SSAVE <real ssave default 0.1>]
|
|
[SHESS <real shess default SSAVE>]
|
|
[SLP <real slp default 1.0>]
|
|
[SLM <real slm default -1.0>]
|
|
[SIGN (REACTANT || PRODUCT default REACTANT)]
|
|
[INTEGRA (EULER || LQA || CLQA || CUBE default EULER)]
|
|
[PRINTFREQ (on || off default off)]
|
|
</PRE>
|
|
|
|
<P>
|
|
Descriptions
|
|
|
|
<P>
|
|
SCALEMASS is a variable keyword that indicates the arbitrary
|
|
mass (in amu) used for mass-scaled Cartesian coordinates.
|
|
This is the variable called mu in published papers. Normally,
|
|
this is taken as either 1.0 amu or, for bimolecular reactions,
|
|
as the reduced mass of relative translation of the reactants.
|
|
|
|
<P>
|
|
SSTEP is a variable keyword that indicates the numerical step
|
|
size (in bohrs) for the gradient grid. This is the step
|
|
size for following the minimum energy path.
|
|
|
|
<P>
|
|
SSAVE is a variable keyword that indicates the numerical step
|
|
size (in bohrs) for saving the Hessian grid. At each
|
|
save point the potential and its first and second
|
|
derivatives are recalculated and written to the .file30
|
|
file. For example, if SSTEP=0.01 and SSAVE=0.1, then the
|
|
potential information is written to .file30 every 10
|
|
steps along the gradient grid.
|
|
|
|
<P>
|
|
SHESS is a variable keyword that indicates the numerical step
|
|
size (in bohrs) for recomputing the Hessian when using a
|
|
Page-McIver integrator (e.g., LQA, CLQA, or CUBE). For
|
|
Euler integration SHESS = SSAVE. For intermediate points
|
|
along the gradient grid, the Hessian matrix from the
|
|
last Hessian calculation is reused. For example, if
|
|
SSTEP=0.01 and SHESS=0.05, then the Hessian matrix is
|
|
recomputed every 5 steps along the gradient grid.
|
|
|
|
<P>
|
|
SLP is a variable keyword that indicates the positive limit of
|
|
the reaction coordinate (in bohrs).
|
|
|
|
<P>
|
|
SLM is a variable keyword that indicates the negative limit of
|
|
the reaction coordinate (in bohrs).
|
|
|
|
<P>
|
|
SIGN is a variable keyword used to ensure the conventional definition
|
|
of the sign of s, <IMG
|
|
WIDTH="41" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img336.gif"
|
|
ALT="$s < 0$"> for the reactant side and
|
|
<IMG
|
|
WIDTH="41" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img337.gif"
|
|
ALT="$s > 0$"> for the product side, is followed. <code>PRODUCT</code>
|
|
should be used if the eigenvector at the saddle point points
|
|
toward the product side and <code>REACTANT</code> if the
|
|
eigenvector points toward the reactant side.
|
|
|
|
<P>
|
|
INTEGRA is a variable keyword that indicates the integration
|
|
method used to follow the reaction path. Options are: EULER,
|
|
LQA, CLQA, and CUBE.
|
|
|
|
<P>
|
|
PRINTFREQ is a variable keyword that indicates that projected
|
|
frequencies and eigenvectors will be printed along the MEP.
|
|
|
|
<P>
|
|
|
|
<H3><A NAME="SECTION003923600000000000000">
|
|
37.2.3.6 Restart</A>
|
|
</H3>
|
|
|
|
<P>
|
|
<code>DIRDYVTST</code> calculations should be restarted through the normal NWChem
|
|
mechanism (See Section <A HREF="node7.html#sec:start">5.1</A>). The user needs to change the
|
|
<code>start</code> directive to a <code>restart</code> directive and get rid of any
|
|
information that will overwrite important information in the RTDB. The
|
|
<code>file.db</code> and <code>file.file30</code> need to be available for the
|
|
calculation to restart properly.
|
|
|
|
<P>
|
|
|
|
<H3><A NAME="SECTION003923700000000000000">
|
|
37.2.3.7 Example</A>
|
|
</H3>
|
|
|
|
<P>
|
|
This is an example that creates the file30 file for POLYRATE for <IMG
|
|
WIDTH="58" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img334.gif"
|
|
ALT="$H + H_2$">.
|
|
Note that the multiplicity is that of the entire supermolecule, a doublet.
|
|
In this example, the initial energies, gradients, and Hessians are calculated
|
|
at the UHF/3-21G level of theory and the singlepoint calculations are
|
|
calculated at the MP2/cc-pVDZ level of theory with a tighter convergence
|
|
threshold than the first SCF.
|
|
|
|
<P>
|
|
<PRE>
|
|
start h3test
|
|
|
|
basis
|
|
h library 3-21G
|
|
end
|
|
|
|
basis singlepoint
|
|
h library cc-pVDZ
|
|
end
|
|
|
|
scf
|
|
uhf
|
|
doublet
|
|
thresh 1.0e-6
|
|
end
|
|
|
|
dirdyvtst autosym 0.001
|
|
theory scf input "scf; uhf; doublet; thresh 1.0e-06; end"
|
|
sptheory mp2 basis singlepoint input \
|
|
"scf; uhf; doublet; thresh 1.0e-07; end"
|
|
*GENERAL
|
|
TITLE
|
|
Test run: H+H2 reaction, Page-McIver CLQA algorithm, no restart
|
|
|
|
ATOMS
|
|
1 H
|
|
2 H
|
|
3 H
|
|
END
|
|
|
|
SINGLEPOINT
|
|
|
|
*REACT1
|
|
GEOM
|
|
1 0.0 0.0 0.0
|
|
2 0.0 0.0 1.3886144
|
|
END
|
|
|
|
SPECIES LINRP
|
|
|
|
*REACT2
|
|
GEOM
|
|
3 0.0 0.0 190.3612132
|
|
END
|
|
|
|
SPECIES ATOMIC
|
|
|
|
*PROD2
|
|
GEOM
|
|
1 0.0 0.0 190.3612132
|
|
END
|
|
|
|
SPECIES ATOMIC
|
|
|
|
*PROD1
|
|
|
|
GEOM
|
|
2 0.0 0.0 1.3886144
|
|
3 0.0 0.0 0.0
|
|
END
|
|
|
|
SPECIES LINRP
|
|
|
|
*START
|
|
|
|
GEOM
|
|
1 0.0 0.0 -1.76531973
|
|
2 0.0 0.0 0.0
|
|
3 0.0 0.0 1.76531973
|
|
END
|
|
|
|
SPECIES LINTS
|
|
|
|
*PATH
|
|
SSTEP 0.05
|
|
SSAVE 0.05
|
|
SLP 0.50
|
|
SLM -0.50
|
|
SCALEMASS 0.6718993
|
|
INTEGRA CLQA
|
|
end
|
|
|
|
task dirdyvtst
|
|
</PRE>
|
|
|
|
<P>
|
|
|
|
<HR>
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<ADDRESS>
|
|
Edoardo Apra
|
|
2004-05-25
|
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</ADDRESS>
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