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Bert de Jong 2007-11-26 19:19:52 +00:00
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%
% $Id: ecp.tex,v 1.24 2004-04-22 04:50:28 edo Exp $
% $Id: ecp.tex,v 1.25 2007-11-26 19:19:52 bert Exp $
%
\label{sec:ecp}
\def\ell{l}
@ -204,6 +204,16 @@ It defines an ECP for the carbon and oxygen atoms in the molecule.
end
\end{verbatim}
Various ECPs without a local function are available, including those of
the Stuttgart group. For those, no "ul" part needs to be defined. To
define the absence of the local potential, simply specify one contraction
with a zero coefficient:
\begin{verbatim}
<string tag> ul
2 1.00000 0.00000
\end{verbatim}
\section{Spin-orbit ECPs}
\label{sec:spinorb_ecp}