CCL:G: D95V and DZP Basis set on G09

Hi Henrique,
You will find the DZP basis set for Cu here:
https://bse.pnl.gov/bse/portal
In the Format pull-down menu, which you will find below the left portion of the periodic table on the web site, make sure that you choose the Gaussian94 format.
Best,
Heath

On Tue, Apr 21, 2015 at 5:55 AM, Guegan Frederic frederic.guegan-x-ens-lyon.fr <owner-chemistry++ccl.net> wrote:

Hi Henrique,

I cannot find the "DZP" basis set in Gaussian ; you may find the list on their website (which is rather complete, by the way) :

http://www.gaussian.com/g_tech/g_ur/m_basis_sets.htm

I also checked in the ORCA manual, and I think (though I'm not completely sure) that the basis set "Dunning-DZP" is what you look for.

 

Best regards,

Fred

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Frédéric Guégan
Doctorant
Equipe Cristallographie et Ingénierie Moléculaire (CIM)
Laboratoire des Multimatériaux et Interfaces (UMR CNRS/UCBL) - VILLEURBANNE

Equipe Chimiométrie et Modélisation (CHEMOD)
Institut des Sciences Analytiques de Lyon (UMR CNRS/UCBL/ENS) - VILLEURBANNE

http://modelisa.univ-lyon1.fr/guegan.html

Le 2015-04-19 16:21, Henrique C. S. Junior henriquecsj^^gmail.com a écrit :

Hi, I'm trying to reproduce results from some papers (Broken Symmetry in Cu complexes).
Most of the time, I'm working with ORCA, but now I'm using G09 because I was unable to determine if ORCA has available the Basis Set D95V (or equivalent).
I'm receiving a syntax error in G09 when I try to use the Basis Set DZP for Cu:
 
C H N O Cl 0
6-31G(d)
****
Cu 0
DZP
****
 
Cu 0
 
DZP
 
Has any of you worked with DZP in G09? What is the correct syntax?
 
Thank you in advance.
 
 
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Henrique C. S. Junior
Químico Industrial - UFRRJ
Mestrando em Química Inorgânica - UFRRJ
Centro de Processamento de Dados - PMP