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Put in note about charge fitting basis sets.

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Theresa Windus 2005-09-06 22:49:41 +00:00
parent e649b943a4
commit 5da6bbf197
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doc/user/sodft.tex
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@ -1,5 +1,5 @@
%
% $Id: sodft.tex,v 1.7 2004-04-22 04:50:29 edo Exp $
% $Id: sodft.tex,v 1.8 2005-09-06 22:49:41 windus Exp $
%
\label{sec:sodft}
@ -23,12 +23,15 @@ Some of the DFT options are not available in the SODFT. These are \verb+max_ovl+
Besides using the standard ECP and basis sets, see Section \ref{sec:ecp} for details, one
also has to specify a spin-orbit (SO) potential. The input specification for the SO potential
can be found in section \ref{sec:spinorb_ecp}. At this time we have not included any spin-orbit
potentials in the basis set library.
potentials in the basis set library.
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).
Also, note that charge fitting basis sets will not work with
spin-orbit calculations.
The following is an example of a calculation of $\mathrm{UO_2}$:
\begin{verbatim}