CCL:G: D95V and DZP Basis set on G09

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