CCL:G: n=4 electron basis set for Au

[Mikael Johansson <mpjohans[#]chem.au.dk>]

 Sent to CCL by: Mikael Johansson [mpjohans-#-chem.au.dk]
 Hello Norma and All!
On Tue, 29 Jul 2008 "Norma L Rangel Norma.Rangel%Tue 29 Jul 2008
 15:36:20 CESThemail.tamu.edu" <owner-chemistry{}ccl.net>
 wrote:
>  The Gold atom in the LANL2DZ uses only 19 ("valence") electrons
> is there a systematic and/or practical way  to extend
>  the valence
>  electrons with the n=4 shell? or something  that includes the  4f14
>  electrons too.
>  or even better is there already a basis and ECP that already
>  includes the n=4 in the valence?
>  
I'm not aware of a standard 46 electron ECP for gold in connection
 with Gaussian basis sets either, but assuming you are doing DFT, ADF
 could be an option. With ADF, you can do ZORA calculations either
 fully all-electron, as well as with frozen cores of 46 (4d frozen) or
 60 (4f frozen) electrons. At least it should give some indication on
 the importance of unfreezing 4f.
I suspect that trying to represent scalar relativistic effects with a
 very small core ECP on gold, without additional measures to account
 for relativity, could be problematic. I'm no expert on ECP's, so
 someone correct me if I'm wrong here.
 Have a nice day,
     Mikael J.
     http://www.iki.fi/~mpjohans
 ----------------------------------------------------------------
 This message was sent using IMP, the Internet Messaging Program.