From owner-chemistry@ccl.net Tue Apr 21 10:24:01 2015 From: "Heath Watts hdw115[*]psu.edu" To: CCL Subject: CCL:G: D95V and DZP Basis set on G09 Message-Id: <-51290-150421101222-6886-pzofHYUuoUsaVGNkCJ7vLw ~~ server.ccl.net> X-Original-From: Heath Watts Content-Type: multipart/alternative; boundary=001a113dd2544a000b05143ca2e9 Date: Tue, 21 Apr 2015 10:11:56 -0400 MIME-Version: 1.0 Sent to CCL by: Heath Watts [hdw115-$-psu.edu] --001a113dd2544a000b05143ca2e9 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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 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 > --- > > *F*r=C3=A9d=C3=A9ric Gu=C3=A9gan > *Doctorant* > Equipe Cristallographie et Ing=C3=A9nierie Mol=C3=A9culaire (CIM) > Laboratoire des Multimat=C3=A9riaux et Interfaces (UMR CNRS/UCBL) - VILLE= URBANNE > > Equipe Chimiom=C3=A9trie et Mod=C3=A9lisation (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 > =C3=A9crit : > > 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* > Qu=C3=ADmico Industrial - UFRRJ > Mestrando em Qu=C3=ADmica Inorg=C3=A2nica - UFRRJ > Centro de Processamento de Dados - PMP > > --001a113dd2544a000b05143ca2e9 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Henrique,
You will find the DZP=C2=A0basis set for Cu here:
https://= bse.pnl.gov/bse/portal
In the Format<= /i> pull-down menu, which you will find below the left portion of the perio= dic 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-chem= istry++ccl.net> wrote:

Hi Henrique,

I cannot find the "DZP" basis set in Gaussian ; you may find t= he 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 compl= etely sure) that the basis set "Dunning-DZP" is what you look for= .

=C2=A0

Best regards,

Fred

---

Fr=C3=A9d=C3=A9ric Gu=C3=A9gan
Doctorant=
Equipe Cristallographie et Ing=C3=A9nierie Mol=C3=A9culaire = (CIM)
Laboratoire des Multimat=C3=A9riaux et Interfaces (UM= R CNRS/UCBL) - VILLEURBANNE

Equipe Chimiom=C3=A9trie et Mod= =C3=A9lisation (CHEMOD)
Institut des Sciences Analytiques de Lyon (UMR C= NRS/UCBL/ENS) - VILLEURBANNE

http://modelisa.univ-lyon1.fr/gueg= an.html

Le 2015-04-19 16:21, Henrique C. S. Junior henriquecsj^^gmail.com a =C3=A9crit=C2=A0:

Hi, I'm trying to reproduce results from some pa= pers (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 t= o use the Basis Set DZP for Cu:
=C2=A0
C H N O Cl 0
6-31G(d)
****
Cu 0
DZP
****
=C2=A0
Cu 0
=C2=A0
DZP
=C2=A0
Has any of you worked with DZP in G09? What is the c= orrect syntax?
=C2=A0
Thank you in advance.
=C2=A0
=C2=A0
---
Henrique C. S. Junior
Qu=C3=ADmico Industrial - UFR= RJ
Mestrando em Qu=C3=ADmica Inorg=C3=A2nic= a - UFRRJ
Centro de Processamento de Dados - PMP

--001a113dd2544a000b05143ca2e9--