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<TITLE>28. Properties</TITLE>
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<B> Next:</B> <A NAME="tex2html1557"
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HREF="node31.html">29. Electrostatic potentials</A>
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HREF="node29.html">27. Electron Transfer Calculations</A>
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  <B> <A NAME="tex2html1555"
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HREF="node2.html">Contents</A></B>
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<BR>
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<BR>
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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="tex2html1558"
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HREF="node30.html#SECTION003010000000000000000">28.1 Subdirectives</A>
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<UL>
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<LI><A NAME="tex2html1559"
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HREF="node30.html#SECTION003011000000000000000">28.1.1 Nbofile</A>
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<HR>
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<H1><A NAME="SECTION003000000000000000000">
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28. Properties</A>
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</H1>
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<A NAME="sec:property"></A><PRE>
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PROPERTY
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[property name]
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[CENTER ((com || coc || origin || arb <real x y z>) default coc)]
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[VECTORS ...]
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END
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</PRE>
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<P>
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Calculation of properties is accomplished with <code>TASK PROPERTY</code>
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after the completion of an energy (or MP2 gradient) calculation. The
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following properties can be computed for all wavefunctions that produce
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orbitals, including Hartree-Fock (closed-shell RHF, open-shell ROHF, and
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open-shell UHF), DFT (closed-shell and open-shell spin unrestricted),
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MCSCF (complete active space), and MP2 (closed-shell RHF and open-shell
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UHF).
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<P>
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<UL>
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<LI>natural bond analysis
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</LI>
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<LI>dipole moment
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</LI>
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<LI>quadrupole moment
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</LI>
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<LI>octupole moment
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</LI>
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<LI>Mulliken population analysis and bond order analysis
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</LI>
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<LI>electrostatic potential (diamagnetic shielding) at nuclei
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</LI>
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<LI>electric field at nuclei
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</LI>
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<LI>electric field gradient at nuclei
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</LI>
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<LI>electron and spin density at nuclei
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</LI>
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<LI>NMR chemical shifts (GIAO method) only for closed-shell RHF
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</LI>
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</UL>
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<P>
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The default molecular orbital file <code>$file_prefix$.movecs</code> is used
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unless a vectors directive (Section <A HREF="node12.html#sec:vectors">10.5</A>) is provided. It is
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therefore only necessary to include a vectors directive if the MO vectors
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to be analyzed are not coming from the default file, e.g., if they have
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been previously redirected, or if MP2 natural orbitals (file extension
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<code>".mp2nos"</code>) are being anaylzed. The MP2 natural orbitals MUST be
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used if the user wants MP2 properties.
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<P>
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<H1><A NAME="SECTION003010000000000000000">
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28.1 Subdirectives</A>
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</H1>
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<P>
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Note that presenting any property input causes all previous property input
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to be ``forgotten'', unlike other NWChem modules.
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<P>
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Each property can be requested by means of a subdirective among the
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subdirectives provided :
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<P>
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<UL>
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<LI><TT>NBOFILE</TT>
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</LI>
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<LI><TT>DIPOLE</TT>
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</LI>
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<LI><TT>QUADRUPOLE</TT>
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</LI>
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<LI><TT>OCTUPOLE</TT>
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</LI>
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<LI><TT>MULLIKEN</TT>
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</LI>
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<LI><TT>ESP</TT>
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</LI>
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<LI><TT>EFIELD</TT>
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</LI>
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<LI><TT>EFIELDGRAD</TT>
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</LI>
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<LI><TT>ELECTRONDENSITY</TT>
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</LI>
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<LI><TT>GIAO</TT>
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</LI>
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<LI><TT>ALL</TT>
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</LI>
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</UL>
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<P>
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The ``<TT>ALL</TT>'' keyword generates all currently available properties.
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<P>
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The request <TT>NBOFILE</TT> does not execute the Natural Bond Analysis
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code, but simply creates an input file to be used as input to the
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stand-alone NBO code. To execute the NBO analysis directly, see Section
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<A HREF="node39.html#sec:nbo">37.1</A>. All other properties are calculated upon
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request.
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<P>
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An additional subdirective is provided to specify the origin of the
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molecular orbitals used in the calculation of the molecular
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properties. This is the `<TT>VECTORS</TT>' subdirective, also used in the
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SCF and DFT tasks. For a full description of this subdirective
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the user is refered to the description found in the SCF description.
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By default, the input file used for the calculation of the properties
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has the <code>.movecs</code> name extension.
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<P>
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The user also has the option to choose the center of expansion for
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the dipole, quadrupole, and octupole calculations.
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<P>
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<PRE>
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[CENTER ((com || coc || origin || arb <real x y z>) default coc)]
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</PRE>
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<P>
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<code>com</code> is the center of mass, <code>coc</code> is the center of charge, <code>origin</code> is
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(0.0, 0.0, 0.0) and <code>arb</code> is any arbitrary point which must be accompanied
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by the coordinated to be used. Currently the x, y, and z coordinates
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must be given in the same units as <code>UNITS</code> in <code>GEOMETRY</code> (See Section
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<A HREF="node8.html#sec:geomkeys">6.1</A>).
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<P>
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<H2><A NAME="SECTION003011000000000000000"></A>
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<A NAME="sec:Nbofile"></A>
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<BR>
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28.1.1 Nbofile
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</H2>
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<P>
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Following the successful completion of an electronic structure
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calculation, a Natural Bond Orbital (NBO) analysis may be carried out
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in the following way. On restart specify the <code>TASK</code> as <code>PROPERTY</code> and
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supply the sub-directive <code>NBOFILE</code> to the <code>PROPERTY</code> directive. NWChem
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will query the rtdb and construct an ASCII file,
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<code><file_prefix>.gen</code>, that may be used as input to the stand alone
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version of the NBO program, gennbo. <code><file_prefix></code> is equal to
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string following the <code>RESTART</code> directive. The input deck may be edited
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to provide additional options to the NBO calculation, (see the NBO
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user's manual for details.) The other option in to directly run the NBO
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analysis (See Section <A HREF="node39.html#sec:nbo">37.1</A> for more information).
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<P>
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<B> Next:</B> <A NAME="tex2html1557"
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HREF="node31.html">29. Electrostatic potentials</A>
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<B> Up:</B> <A NAME="tex2html1553"
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HREF="user.html">user</A>
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<B> Previous:</B> <A NAME="tex2html1547"
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HREF="node29.html">27. Electron Transfer Calculations</A>
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  <B> <A NAME="tex2html1555"
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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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