mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-27 13:45:27 -04:00
261 lines
7.4 KiB
HTML
261 lines
7.4 KiB
HTML
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2 Final//EN">
|
|
|
|
<!--Converted with jLaTeX2HTML 2002 (1.62) JA patch-1.4
|
|
patched version by: Kenshi Muto, Debian Project.
|
|
LaTeX2HTML 2002 (1.62),
|
|
original version by: Nikos Drakos, CBLU, University of Leeds
|
|
* revised and updated by: Marcus Hennecke, Ross Moore, Herb Swan
|
|
* with significant contributions from:
|
|
Jens Lippmann, Marek Rouchal, Martin Wilck and others -->
|
|
<HTML>
|
|
<HEAD>
|
|
<TITLE>12. Spin-Orbit DFT (SODFT)</TITLE>
|
|
<META NAME="description" CONTENT="12. Spin-Orbit DFT (SODFT)">
|
|
<META NAME="keywords" CONTENT="user">
|
|
<META NAME="resource-type" CONTENT="document">
|
|
<META NAME="distribution" CONTENT="global">
|
|
|
|
<META HTTP-EQUIV="Content-Type" CONTENT="text/html; charset=iso-8859-1">
|
|
<META NAME="Generator" CONTENT="jLaTeX2HTML v2002 JA patch-1.4">
|
|
<META HTTP-EQUIV="Content-Style-Type" CONTENT="text/css">
|
|
|
|
<LINK REL="STYLESHEET" HREF="user.css">
|
|
|
|
<LINK REL="next" HREF="node15.html">
|
|
<LINK REL="previous" HREF="node13.html">
|
|
<LINK REL="up" HREF="user.html">
|
|
<LINK REL="next" HREF="node15.html">
|
|
</HEAD>
|
|
|
|
<BODY BGCOLOR="#FFFFFF">
|
|
<!--Navigation Panel-->
|
|
<A NAME="tex2html1219"
|
|
HREF="node15.html">
|
|
<IMG WIDTH="37" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="next" SRC="next.png"></A>
|
|
<A NAME="tex2html1215"
|
|
HREF="user.html">
|
|
<IMG WIDTH="26" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="up" SRC="up.png"></A>
|
|
<A NAME="tex2html1209"
|
|
HREF="node13.html">
|
|
<IMG WIDTH="63" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="previous" SRC="prev.png"></A>
|
|
<A NAME="tex2html1217"
|
|
HREF="node2.html">
|
|
<IMG WIDTH="65" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="contents" SRC="contents.png"></A>
|
|
<BR>
|
|
<B> Next:</B> <A NAME="tex2html1220"
|
|
HREF="node15.html">13. COSMO</A>
|
|
<B> Up:</B> <A NAME="tex2html1216"
|
|
HREF="user.html">user</A>
|
|
<B> Previous:</B> <A NAME="tex2html1210"
|
|
HREF="node13.html">11. DFT for Molecules</A>
|
|
  <B> <A NAME="tex2html1218"
|
|
HREF="node2.html">Contents</A></B>
|
|
<BR>
|
|
<BR>
|
|
<!--End of Navigation Panel-->
|
|
|
|
<H1><A NAME="SECTION001400000000000000000">
|
|
12. Spin-Orbit DFT (SODFT)</A>
|
|
</H1>
|
|
<A NAME="sec:sodft"></A>
|
|
<P>
|
|
The spin-orbit DFT module (SODFT) in the NWChem code allows for the variational treatment
|
|
of the one-electron spin-orbit operator within the DFT framework. The implementation
|
|
requires the definition of an effective core potential (ECP) and a matching spin-orbit
|
|
potential (SO). The current implementation does NOT use symmetry.
|
|
|
|
<P>
|
|
The actual SODFT calculation will be performed when the input module
|
|
encounters the <code>TASK</code> directive (Section <A HREF="node7.html#sec:task">5.10</A>).
|
|
|
|
<P>
|
|
<PRE>
|
|
TASK SODFT
|
|
</PRE>
|
|
|
|
<P>
|
|
Input parameters are the same as for the DFT, see section <A HREF="node13.html#sec:dft">11</A> for specifications.
|
|
Some of the DFT options are not available in the SODFT. These are <code>max_ovl</code> and
|
|
<code>sic</code>.
|
|
|
|
<P>
|
|
Besides using the standard ECP and basis sets, see Section <A HREF="node10.html#sec:ecp">8</A> for details, one
|
|
also has to specify a spin-orbit (SO) potential. The input specification for the SO potential
|
|
can be found in section <A HREF="node10.html#sec:spinorb_ecp">8.2</A>. At this time we have not included any spin-orbit
|
|
potentials in the basis set library.
|
|
|
|
<P>
|
|
Note: One should use a combination of ECP and SO potentials that were designed for the same
|
|
size core, i.e. don't use a small core ECP potential with a large core SO potential (it will
|
|
produce erroneous results).
|
|
|
|
<P>
|
|
The following is an example of a calculation of <IMG
|
|
WIDTH="35" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img123.gif"
|
|
ALT="$\mathrm{UO_2}$">:
|
|
|
|
<P>
|
|
<PRE>
|
|
start uo2_sodft
|
|
echo
|
|
|
|
Memory 32 mw
|
|
|
|
charge 2
|
|
|
|
geometry noautoz noautosym units angstrom
|
|
U 0.00000 0.00000 0.00000
|
|
O 0.00000 0.00000 1.68000
|
|
O 0.00000 0.00000 -1.68000
|
|
end
|
|
|
|
basis "ao basis" cartesian print
|
|
U S
|
|
12.12525300 0.02192100
|
|
7.16154500 -0.22516000
|
|
4.77483600 0.56029900
|
|
2.01169300 -1.07120900
|
|
U S
|
|
0.58685200 1.00000000
|
|
U S
|
|
0.27911500 1.00000000
|
|
U S
|
|
0.06337200 1.00000000
|
|
U S
|
|
0.02561100 1.00000000
|
|
U P
|
|
17.25477000 0.00139800
|
|
7.73535600 -0.03334600
|
|
5.15587800 0.11057800
|
|
2.24167000 -0.31726800
|
|
U P
|
|
0.58185800 1.00000000
|
|
U P
|
|
0.26790800 1.00000000
|
|
U P
|
|
0.08344200 1.00000000
|
|
U P
|
|
0.03213000 1.00000000
|
|
U D
|
|
4.84107000 0.00573100
|
|
2.16016200 -0.05723600
|
|
0.57563000 0.23882800
|
|
U D
|
|
0.27813600 1.00000000
|
|
U D
|
|
0.12487900 1.00000000
|
|
U D
|
|
0.05154800 1.00000000
|
|
U F
|
|
2.43644100 0.35501100
|
|
1.14468200 0.40084600
|
|
0.52969300 0.30467900
|
|
U F
|
|
0.24059600 1.00000000
|
|
U F
|
|
0.10186700 1.00000000
|
|
O S
|
|
47.10551800 -0.01440800
|
|
5.91134600 0.12956800
|
|
0.97648300 -0.56311800
|
|
O S
|
|
0.29607000 1.00000000
|
|
O P
|
|
16.69221900 0.04485600
|
|
3.90070200 0.22261300
|
|
1.07825300 0.50018800
|
|
O P
|
|
0.28418900 1.00000000
|
|
O P
|
|
0.07020000 1.00000000
|
|
END
|
|
|
|
ECP
|
|
U nelec 78
|
|
U s
|
|
2 4.06365300 112.92010300
|
|
2 1.88399500 15.64750000
|
|
2 0.88656700 -3.68997100
|
|
U p
|
|
2 3.98618100 118.75801600
|
|
2 2.00016000 15.07722800
|
|
2 0.96084100 0.55672000
|
|
U d
|
|
2 4.14797200 60.85589200
|
|
2 2.23456300 29.28004700
|
|
2 0.91369500 4.99802900
|
|
U f
|
|
2 3.99893800 49.92403500
|
|
2 1.99884000 -24.67404200
|
|
2 0.99564100 1.38948000
|
|
O nelec 2
|
|
O s
|
|
2 10.44567000 50.77106900
|
|
O p
|
|
2 18.04517400 -4.90355100
|
|
O d
|
|
2 8.16479800 -3.31212400
|
|
END
|
|
|
|
SO
|
|
U p
|
|
2 3.986181 1.816350
|
|
2 2.000160 11.543940
|
|
2 0.960841 0.794644
|
|
U d
|
|
2 4.147972 0.353683
|
|
2 2.234563 3.499282
|
|
2 0.913695 0.514635
|
|
U f
|
|
2 3.998938 4.744214
|
|
2 1.998840 -5.211731
|
|
2 0.995641 1.867860
|
|
END
|
|
|
|
dft
|
|
mult 1
|
|
xc hfexch
|
|
odft
|
|
grid fine
|
|
convergence energy 1.000000E-06
|
|
convergence density 1.000000E-05
|
|
convergence gradient 1E-05
|
|
iterations 100
|
|
mulliken
|
|
end
|
|
|
|
task sodft
|
|
</PRE>
|
|
|
|
<P>
|
|
<HR>
|
|
<!--Navigation Panel-->
|
|
<A NAME="tex2html1219"
|
|
HREF="node15.html">
|
|
<IMG WIDTH="37" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="next" SRC="next.png"></A>
|
|
<A NAME="tex2html1215"
|
|
HREF="user.html">
|
|
<IMG WIDTH="26" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="up" SRC="up.png"></A>
|
|
<A NAME="tex2html1209"
|
|
HREF="node13.html">
|
|
<IMG WIDTH="63" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="previous" SRC="prev.png"></A>
|
|
<A NAME="tex2html1217"
|
|
HREF="node2.html">
|
|
<IMG WIDTH="65" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="contents" SRC="contents.png"></A>
|
|
<BR>
|
|
<B> Next:</B> <A NAME="tex2html1220"
|
|
HREF="node15.html">13. COSMO</A>
|
|
<B> Up:</B> <A NAME="tex2html1216"
|
|
HREF="user.html">user</A>
|
|
<B> Previous:</B> <A NAME="tex2html1210"
|
|
HREF="node13.html">11. DFT for Molecules</A>
|
|
  <B> <A NAME="tex2html1218"
|
|
HREF="node2.html">Contents</A></B>
|
|
<!--End of Navigation Panel-->
|
|
<ADDRESS>
|
|
Edoardo Apra
|
|
2004-05-25
|
|
</ADDRESS>
|
|
</BODY>
|
|
</HTML>
|