From owner-chemistry@ccl.net Tue Nov 23 00:29:01 2010
From: "Mikael Johansson mikael.johansson^^iki.fi" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: Peterson basis sets
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X-Original-From: Mikael Johansson <mikael.johansson###iki.fi>
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Date: Mon, 22 Nov 2010 15:42:59 +0200 (EET)
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Hello Nazanin,

On Mon, 22 Nov 2010, nazanin jamshidi na.jamshidi,+,gmail.com wrote:

>  I used pseudopotential-based augmented correlation-consistent basis sets
>  (aug-cc-pVDZ-PP)
[...]
>  Therefore I don't know how can I omit relativistic effect from these basis
>  sets.

You cannot omit relativistic effect from the ECP, they are "built-in". You have 
to use a non-relativistic ECP, or do an all-electron calculation without 
including any relativistic effects. The latest NRPP for gold that I am aware of 
(enlighten me, someone, if there is something newer) is by Schwerdtfeger at al, 
JCP 91 (1989) 1762.

Take a look at:
    http://www.theochem.uni-stuttgart.de/pseudopotentials/index.en.html


Have a nice day,
      Mikael J.
      http://www.iki.fi/~mpjohans/
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