From 2dfc3dc0769e2fb24c6886760261ceb0b789ccdc Mon Sep 17 00:00:00 2001 From: Bert de Jong Date: Mon, 26 Nov 2007 19:19:52 +0000 Subject: [PATCH] added comments --- doc/user/ecp.tex | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/doc/user/ecp.tex b/doc/user/ecp.tex index 50730b8b93..96f62a56aa 100644 --- a/doc/user/ecp.tex +++ b/doc/user/ecp.tex @@ -1,5 +1,5 @@ % -% $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} + ul + 2 1.00000 0.00000 +\end{verbatim} + \section{Spin-orbit ECPs} \label{sec:spinorb_ecp}