At lest for LanL2DZ the relativistic effects are 'averaged out' in the ECP,
LanL. Always better to check though, by e.g. calculating IPs of the atoms of
interest. LanL2DZ always gave me results that are sometimes better
than all elect calcs with scalar relativistic corrections. For clusters,
however, the metal-metal bond distances are over estimated and scalar
relativistic calcs might be better.
Dr Noko
Phala
Principal
Metallurgist
Technology
Department
Anglo Research
PO Box 106 Crown
Mines 2025
Republic of South
Africa
Tel: +27 (11) 377
4817
-----Original Message-----
From: Joslyn
Y Kravitz jyudenfr-x-umich.edu <owner-chemistry[-]ccl.net>
To: Phala,
Noko <nokophala[-]aim.com>
Sent: Mon, 27 Feb 2006 12:31:14
-0500
Subject: CCL:G: LANL2DZ vs SDD
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>
>
>
>
>
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