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<TITLE>26. DPLOT</TITLE>
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<B> Next:</B> <A NAME="tex2html1518"
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HREF="node29.html">27. Electron Transfer Calculations</A>
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<B> Up:</B> <A NAME="tex2html1514"
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HREF="user.html">user</A>
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<B> Previous:</B> <A NAME="tex2html1508"
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HREF="node27.html">25. Vibrational frequencies</A>
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  <B> <A NAME="tex2html1516"
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HREF="node2.html">Contents</A></B>
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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="tex2html1519"
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HREF="node28.html#SECTION002810000000000000000">26.1 <TT>GAUSSIAN</TT> -- Gaussian Cube format</A>
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<LI><A NAME="tex2html1520"
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HREF="node28.html#SECTION002820000000000000000">26.2 <TT>TITLE</TT> -- Title directive</A>
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<LI><A NAME="tex2html1521"
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HREF="node28.html#SECTION002830000000000000000">26.3 <TT>LIMITXYZ</TT> -- Plot limits</A>
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<LI><A NAME="tex2html1522"
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HREF="node28.html#SECTION002840000000000000000">26.4 <TT>SPIN</TT> -- Density to be plotted</A>
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<LI><A NAME="tex2html1523"
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HREF="node28.html#SECTION002850000000000000000">26.5 <TT>OUTPUT</TT> -- Filename</A>
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<LI><A NAME="tex2html1524"
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HREF="node28.html#SECTION002860000000000000000">26.6 <TT>VECTORS</TT> -- MO vector file name</A>
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<LI><A NAME="tex2html1525"
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HREF="node28.html#SECTION002870000000000000000">26.7 <TT>WHERE</TT> -- Density evaluation</A>
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<LI><A NAME="tex2html1526"
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HREF="node28.html#SECTION002880000000000000000">26.8 <TT>ORBITAL</TT> -- Orbital sub-space</A>
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<LI><A NAME="tex2html1527"
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HREF="node28.html#SECTION002890000000000000000">26.9 Examples</A>
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<UL>
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<LI><A NAME="tex2html1528"
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HREF="node28.html#SECTION002891000000000000000">Charge Density</A>
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<LI><A NAME="tex2html1529"
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HREF="node28.html#SECTION002892000000000000000">Molecular Orbital</A>
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</UL></UL>
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<!--End of Table of Child-Links-->
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<HR>
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<H1><A NAME="SECTION002800000000000000000">
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26. DPLOT</A>
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</H1>
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<A NAME="sec:dplot"></A><PRE>
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DPLOT
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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 obtain the plots of various types of electron
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densities (or orbitals) of the molecule. The electron density is calculated
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on a specified set of grid points using the molecular orbitals
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from SCF or DFT calculation. The output file is either in
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<A NAME="tex2html67"
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HREF="http://www.msi.com/materials/insight/Insight2.html">MSI Insight II</A>
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contour format
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(default)
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or in the
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<A NAME="tex2html68"
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HREF="http://www.gaussian.com/g_ur/u_cubegen.htm">Gaussian Cube</A>
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format. DPLOT is not executed until the ``<code>task dplot</code>'' directive is given.
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Different sub-directives are described below.
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<P>
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<H1><A NAME="SECTION002810000000000000000">
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26.1 <TT>GAUSSIAN</TT> -- Gaussian Cube format</A>
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</H1>
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<P>
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<PRE>
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GAUSSIAN
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</PRE>
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<P>
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A outputfile is generate in Gaussian Cube format.
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You can visualize this file using <A NAME="tex2html69"
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HREF="http://www.csc.fi/gopenmol/tutorials/quick_start.phtml#view">gOpenMol</A>
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(after converting the Gaussian Cube file with
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<A NAME="tex2html70"
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HREF="http://www.csc.fi/lul/chem/scarecrow/gcube2plt.c">gcube2plt</A>),
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<A NAME="tex2html71"
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HREF="http://www.cmbi.kun.nl/~schaft/molden/molden.html">Molden</A>
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or
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<A NAME="tex2html72"
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HREF="http://www.cscs.ch/molekel/">Molekel</A>.
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<P>
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<H1><A NAME="SECTION002820000000000000000">
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26.2 <TT>TITLE</TT> -- Title directive</A>
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</H1>
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<P>
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<PRE>
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TITLE <string Title default Unknown Title>
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</PRE>
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<P>
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This sub-directive specifies a title line for the generated
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input to the <EM>Insight</EM> program or for the Gaussian cube
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file. Only one line is allowed.
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<P>
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<H1><A NAME="SECTION002830000000000000000">
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26.3 <TT>LIMITXYZ</TT> -- Plot limits</A>
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</H1>
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<P>
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<PRE>
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LIMITXYZ [units <string Units default angstroms>]
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<real X_From> <real X_To> <integer No_Of_Spacings_X>
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<real Y_From> <real Y_To> <integer No_Of_Spacings_Y>
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<real Z_From> <real Z_To> <integer No_Of_Spacings_Z>
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</PRE>
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<P>
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This sub-directive specifies the limits of the cell to be plotted.
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The grid is generated using <code>No_Of_Spacings</code> + <code>1</code> points
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along each direction. The known names for <code>Units</code> are
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<code>angstroms</code>, <code>au</code> and <code>bohr</code>.
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<P>
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<H1><A NAME="SECTION002840000000000000000">
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26.4 <TT>SPIN</TT> -- Density to be plotted</A>
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</H1>
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<P>
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<PRE>
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SPIN <string Spin default total>
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</PRE>
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<P>
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This sub-directive specifies, what kind of density is to be computed. The
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known names for <code>Spin</code> are <code>total</code>, <code>alpha</code>, <code>beta</code>
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and <code>spindens</code>, the last being computed as the difference between
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<IMG
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WIDTH="14" HEIGHT="14" ALIGN="BOTTOM" BORDER="0"
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SRC="img42.gif"
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ALT="$\alpha$"> and <IMG
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WIDTH="14" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
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SRC="img49.gif"
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ALT="$\beta$"> electron densities.
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<P>
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<H1><A NAME="SECTION002850000000000000000">
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26.5 <TT>OUTPUT</TT> -- Filename</A>
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</H1>
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<P>
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<PRE>
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OUTPUT <string File_Name default dplot>
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</PRE>
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<P>
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This sub-directive specifies the name of the generated input to the
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<EM>Insight</EM> program or the generated Gaussian cube file.
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The name <code>OUTPUT</code> is reserved for the
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standard NWChem output.
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<P>
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<H1><A NAME="SECTION002860000000000000000">
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26.6 <TT>VECTORS</TT> -- MO vector file name</A>
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</H1>
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<P>
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<PRE>
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VECTORS <string File_Name default movecs> [<string File_Name2>]
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</PRE>
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<P>
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This sub-directive specifies the name of the molecular orbital file.
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If the second file is optionally given the density is computed as the
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difference between the corresponding electron densities. The vector
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files have to match.
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<P>
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<H1><A NAME="SECTION002870000000000000000">
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26.7 <TT>WHERE</TT> -- Density evaluation</A>
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</H1>
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<P>
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<PRE>
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WHERE <string Where default grid>
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</PRE>
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<P>
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This sub-directive specifies where the density is to be computed.
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The known names for <code>Where</code> are <code>grid</code> (the calculation of
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the density is performed on the set of a grid points specified by the
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sub-directive <code>LimitXYZ</code> and the file specified by the sub-directive
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<code>Output</code> is generated), <code>nuclei</code> (the density is computed at
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the position of the nuclei and written to the NWChem output) and
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<code>g</code>+<code>n</code> (both).
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<P>
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<H1><A NAME="SECTION002880000000000000000">
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26.8 <TT>ORBITAL</TT> -- Orbital sub-space</A>
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</H1>
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<P>
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<PRE>
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ORBITALS [<string Option default density>]
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<integer No_Of_Orbitals>
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<integer Orb_No_1 Orb_No_2 ...>
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</PRE>
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<P>
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This sub-directive specifies the subset of the orbital space for the
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calculation of the electron density. The density is computed using the
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occupation numbers from the orbital file modified according to the
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<code>Spin</code> directive. If the contours of the orbitals are to be plotted
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<code>Option</code> should be set to <code>view</code>. Note, that in this case
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<code>No_Of_Orbitals</code> should be set to <code>1</code> and sub-directive
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<code>Where</code> is automatically set to <code>grid</code>. Also specification
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of two orbital files conflicts with the <code>view</code> option.
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<IMG
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WIDTH="14" HEIGHT="14" ALIGN="BOTTOM" BORDER="0"
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SRC="img42.gif"
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ALT="$\alpha$"> orbitals are always plotted unless <code>Spin</code> is set to
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<code>beta</code>.
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<P>
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<H1><A NAME="SECTION002890000000000000000">
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26.9 Examples</A>
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</H1>
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<P>
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<H2><A NAME="SECTION002891000000000000000">
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Charge Density</A>
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</H2>
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<P>
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Example of charge density plot (with Gaussian Cube output):
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<PRE>
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start n2
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geometry
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n 0 0 0.53879155
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n 0 0 -0.53879155
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end
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basis; n library cc-pvdz;end
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scf
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vectors output n2.movecs
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end
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dplot
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TITLE HOMO
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vectors n2.movecs
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LimitXYZ
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-3.0 3.0 10
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-3.0 3.0 10
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-3.0 3.0 10
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spin total
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gaussian
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output lumo.cube
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end
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task scf
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task dplot
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</PRE>
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<P>
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<H2><A NAME="SECTION002892000000000000000">
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Molecular Orbital</A>
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</H2>
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<P>
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Example of orbital plot (with Insight II contour output):
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<PRE>
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start n2
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geometry
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n 0 0 0.53879155
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n 0 0 -0.53879155
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end
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basis; n library cc-pvdz;end
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scf
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vectors output n2.movecs
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end
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dplot
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TITLE HOMO
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vectors n2.movecs
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LimitXYZ
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-3.0 3.0 10
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-3.0 3.0 10
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-3.0 3.0 10
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spin total
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orbitals view; 1; 7
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output homo.grd
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end
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task scf
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task dplot
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</PRE>
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<P>
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<BR>
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<B> Next:</B> <A NAME="tex2html1518"
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HREF="node29.html">27. Electron Transfer Calculations</A>
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<B> Up:</B> <A NAME="tex2html1514"
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HREF="user.html">user</A>
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<B> Previous:</B> <A NAME="tex2html1508"
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HREF="node27.html">25. Vibrational frequencies</A>
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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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