From owner-chemistry@ccl.net Tue Apr 21 07:23:01 2015 From: "Guegan Frederic frederic.guegan-x-ens-lyon.fr" To: CCL Subject: CCL:G: D95V and DZP Basis set on G09 Message-Id: <-51287-150421055623-30195-k9aUYcmZuShhah2aQDgdxA#%#server.ccl.net> X-Original-From: Guegan Frederic Content-Type: multipart/alternative; boundary="=_c5bbecea4798b81c59851d815f45d009" Date: Tue, 21 Apr 2015 11:55:57 +0200 MIME-Version: 1.0 Sent to CCL by: Guegan Frederic [frederic.guegan/./ens-lyon.fr] --=_c5bbecea4798b81c59851d815f45d009 Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 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 --- 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. > > --- > HENRIQUE C. S. JUNIOR > Químico Industrial - UFRRJ > Mestrando em Química Inorgânica - UFRRJ > Centro de Processamento de Dados - PMP --=_c5bbecea4798b81c59851d815f45d009 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=UTF-8

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 completel= y sure) that the basis set "Dunning-DZP" is what you look for.

 

Best regards,

Fred

---

Frédéric Guégan
<= em>Doctorant
Equipe Cristallographie et Ingénierie M= oléculaire (CIM)
Laboratoire des Multimatér= iaux et Interfaces (UMR CNRS/UCBL) - VILLEURBANNE

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

http://modelisa.univ-lyon1= =2Efr/guegan.html

Le 2015-04-19 16:21, Henrique C. S. Junior henriquecsj^^gmail.com a &eac= ute;crit :

Hi, I'm trying to reproduce results from some p= apers (Broken Symmetry in Cu complexes).
Most of the time, I'm working with ORCA, but no= w 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.
 
 
---
Henrique C. S. Juni= or
Químico Industrial - UFRRJ
Mestrando em Química Inorg= ânica - UFRRJ
Centro de Processamento de Dados - PMP
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