From 5da6bbf197555f64e87c1b2d361970e60cefa5ec Mon Sep 17 00:00:00 2001 From: Theresa Windus Date: Tue, 6 Sep 2005 22:49:41 +0000 Subject: [PATCH] Put in note about charge fitting basis sets. --- doc/user/sodft.tex | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/doc/user/sodft.tex b/doc/user/sodft.tex index 34e74fd437..3b52fa242a 100644 --- a/doc/user/sodft.tex +++ b/doc/user/sodft.tex @@ -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}