From owner-chemistry@ccl.net Mon Feb 27 11:50:00 2006
From: "Joslyn Y Kravitz jyudenfr-x-umich.edu" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: LANL2DZ vs SDD
Message-Id: <-31014-060227114227-10735-/W6zokgh1+wZ8/FT8mSVJw++server.ccl.net>
X-Original-From: Joslyn Y Kravitz <jyudenfr..umich.edu>
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Date: Mon, 27 Feb 2006 11:42:04 -0500 (EST)
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Sent to CCL by: Joslyn Y Kravitz [jyudenfr ~ umich.edu]
SDD is a triple zeta basis set and LanL2DZ is a double zeta basis set, 
which is likely why the SDD is better. I am not sure of the difference in 
how they treat relativistic effects.

Joslyn Kravitz



On Sun, 26 Feb 2006, zjwu zjwu a imr.edu wrote:

> Sent to CCL by: "zjwu" [zjwu#imr.edu]
> Hi, all,
>
> I have maybe a naive question about the basis sets LANL2DZ and SDD which are the standard basis sets in Gaussian package. I am now using the two basis sets to calculate the systems containing 4d and 5d elements (including rare earth elements).My question is:
>
> What is the difference of the two basis sets in dealing with relativistic effects and spin-orbit coupling effect?
>
> The two basis sets use the same valence electrons for 4d and 5d elements, but it seems SDD is better than LANL2DZ.
>
> Thank you very much.
>
> Zhijian WU>
>
>
>
>
>