From 8a4fe43971117daffc5e2bed4fec6a2086d0dec3 Mon Sep 17 00:00:00 2001 From: Kenneth Dyall Date: Mon, 3 Jan 2000 20:10:24 +0000 Subject: [PATCH] Description of restrictions in DmD calculations --- doc/user/rel.tex | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/doc/user/rel.tex b/doc/user/rel.tex index 7d031dbe15..d229af8648 100644 --- a/doc/user/rel.tex +++ b/doc/user/rel.tex @@ -149,6 +149,10 @@ large and/or small component basis sets. For the one-electron approximation the large and small component basis sets MUST be of the same size and construction, i.e. differing only in the contraction coefficients. +It should also be noted that the relativistic code will NOT work with basis +sets that contain sp shells, nor will it work with ECPs. Both of these are +tested and flagged as an error. + Some examples follow. The first example sets up the data for a relativistic calculation on water, using the library basis sets.