From owner-chemistry@ccl.net Fri Jan 18 00:09:00 2013 From: "Arindam Ganguly arindamganguly ~ gmail.com" To: CCL Subject: CCL: Database on crystals Message-Id: <-48093-130117170341-18042-3m8AiSjCiSy584UCtvCixg^-^server.ccl.net> X-Original-From: Arindam Ganguly Content-Type: multipart/alternative; boundary=bcaec54eeec27cb43504d3832a5b Date: Thu, 17 Jan 2013 17:03:33 -0500 MIME-Version: 1.0 Sent to CCL by: Arindam Ganguly [arindamganguly-$-gmail.com] --bcaec54eeec27cb43504d3832a5b Content-Type: text/plain; charset=ISO-8859-1 Hi All, This may be of help as well, http://www.tothcanada.com/pdf/MTK-2.0electronicreprint.pdf Arindam On Thu, Jan 17, 2013 at 9:08 AM, Sergio Manzetti sergio.manzetti/agmx.com < owner-chemistry-$-ccl.net> wrote: > Dear CCLrs, is there a database of both modelled and crystallized > geometries of various materials, which is free and open for all? > > Best wishes > > Sergio -- Arindam Ganguly, Ph.D. Scientist, USP Applied Compendial Research-Spectrometry Laboratory http://www.linkedin.com/in/arindamganguly --bcaec54eeec27cb43504d3832a5b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi All,
This may be of help as well,=A0http://www.tothcanada.com/pdf/MTK-2.0electronicreprint.pdf


Arindam

On Thu, Jan 17, 2013 at 9:08 AM= , Sergio Manzetti sergio.manzetti/agmx.com = <owner-chemistry-$-ccl.net> wrote:
Dear CCLrs, is there a database of both modelled and= crystallized geometries of various materials, which is free and=A0 open fo= r all?
=20
=20 Best wishes
=20
=20 Sergio



--

Arindam G= anguly, Ph.D.
Scientist, USP
Applied Compendial Research-Spectrometry= Laboratory
http://www.linkedin.com/in/arindamganguly

--bcaec54eeec27cb43504d3832a5b-- From owner-chemistry@ccl.net Fri Jan 18 06:20:01 2013 From: "Pierre Archirel pierre.archirel-.-u-psud.fr" To: CCL Subject: CCL:G: basis set for metal clusters Message-Id: <-48094-130118051432-15032-50YMMFyCrIh58EcG9s23UQ]_[server.ccl.net> X-Original-From: Pierre Archirel Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 18 Jan 2013 11:14:24 +0100 MIME-Version: 1.0 Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr] This is an answer to Sergio. Gaussian has the SDD (Stuttgart Dresden) core pseudos and basis sets available, which I have used for small platinum clusters (13 to 21 atoms). Simply ask sddall in your data file. This has been published in: J. Phys. Chem. A 2010 (114) 6451-6462 RSC Advances 2012 (2) 6686-6694 Best wishes Pierre Archirel LCP universite Paris-Sud pierre.archirel!!u-psud.fr ______________________________________________________________ Pierre Archirel Groupe Théosim: Théorie et Simulation Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bât 349 Fax: 01 69 15 61 88 91405 Orsay Cédex France pierre.archirel##u-psud.fr ______________________________________________________________ From owner-chemistry@ccl.net Fri Jan 18 08:16:00 2013 From: "Markus Kaukonen markus.kaukonen]|[iki.fi" To: CCL Subject: CCL: Database on crystals Message-Id: <-48095-130118022901-5794-6nYN3TgDpql9KkF0+IzRAw#,#server.ccl.net> X-Original-From: Markus Kaukonen Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 18 Jan 2013 09:28:44 +0200 MIME-Version: 1.0 Sent to CCL by: Markus Kaukonen [markus.kaukonen(~)iki.fi] Experimental: American mineralogist crystal structure database http://rruff.geo.arizona.edu/AMS/amcsd.php terveisin, Markus On 17 January 2013 16:08, Sergio Manzetti sergio.manzetti/agmx.com wrote: > Dear CCLrs, is there a database of both modelled and crystallized geometries > of various materials, which is free and open for all? > > Best wishes > > Sergio -- --www=http://www.iki.fi/markus.kaukonen --Markus.Kaukonen:+:iki.fi --office: Karjaan lukio --home: Viinirinne 3 F 12, 02630 Espoo, FIN --tel: h 045-1242068 From owner-chemistry@ccl.net Fri Jan 18 08:51:01 2013 From: "Sergio Manzetti sergio.manzetti*gmx.com" To: CCL Subject: CCL:G: basis set for metal clusters Message-Id: <-48096-130118082034-29587-817U10ddKZpZ5K2xUNPtCg===server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary323321358515226421843" Date: Fri, 18 Jan 2013 14:20:25 +0100 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti^-^gmx.com] --========GMXBoundary323321358515226421843 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear Pierre, I have been on the site of the Stuttgart group, and found this suitable basis set: Pseudopotential ECP28MDF ! Q=13., MEFIT, MCDHF+Breit+shift, Ref 43. ECP,Nb,28,4,3; 1; 2,1.000000,0.000000; 2; 2,9.376578,165.156736; 2,4.043572,21.823951; 4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.693075,5.439486; 2,3.551047,10.913252; 4; 2,6.689108,15.214549; 2,6.537193,22.833508; 2,2.551118,3.000052; 2,2.567896,4.553734; 2; 2,5.568285,-6.281354; 2,5.671372,-8.755644; 4; 2,8.363609,-74.498569; 2,8.166898,74.507389; 2,3.693075,-10.878972; 2,3.551047,10.913252; 4; 2,6.689108,-15.214549; 2,6.537193,15.222338; 2,2.551118,-3.000052; 2,2.567896,3.035823; 2; 2,5.568285,4.187569; 2,5.671372,-4.377822; ! References: ! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007). How can I implement it in the *com file for the Gaussian 03 run? Thank you Sergio ----- Original Message ----- > From: Pierre Archirel pierre.archirel-.-u-psud.fr Sent: 01/18/13 11:14 AM To: Manzetti, Sergio Subject: CCL:G: basis set for metal clusters Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr] This is an answer to Sergio. Gaussian has the SDD (Stuttgart Dresden) core pseudos and basis sets available, which I have used for small platinum clusters (13 to 21 atoms). Simply ask sddall in your data file. This has been published in: J. Phys. Chem. A 2010 (114) 6451-6462 RSC Advances 2012 (2) 6686-6694 Best wishes Pierre Archirel LCP universite Paris-Sud pierre.archirel!!u-psud.fr ______________________________________________________________ Pierre Archirel Groupe ThĂ©osim: ThĂ©orie et Simulation Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bât 349 Fax: 01 69 15 61 88 91405 Orsay CĂ©dex France pierre.archirel()u-psud.fr ______________________________________________________________http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary323321358515226421843 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear Pie= rre, I have been on the site of the Stuttgart group, and found this suitabl= e basis set:
=20
=20

=20 Pseudop= otential ECP28MDF

=20 
=20
=20
!  Q=3D13., MEFIT, MCDHF+Breit+shift, Ref 43.=20
ECP,Nb,28,4,3;=20
1; 2,1.000000,0.000000;=20
2; 2,9.376578,165.156736; 2,4.043572,21.823951;=20
4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.693075,5.439486; 2,3.551=
047,10.913252;=20
4; 2,6.689108,15.214549; 2,6.537193,22.833508; 2,2.551118,3.000052; 2,2.567=
896,4.553734;=20
2; 2,5.568285,-6.281354; 2,5.671372,-8.755644;=20
4; 2,8.363609,-74.498569; 2,8.166898,74.507389; 2,3.693075,-10.878972; 2,3.=
551047,10.913252;=20
4; 2,6.689108,-15.214549; 2,6.537193,15.222338; 2,2.551118,-3.000052; 2,2.5=
67896,3.035823;=20
2; 2,5.568285,4.187569; 2,5.671372,-4.377822;=20
=20 
=20
=20
! References:=20
! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124=
101 (2007).=20
=20
=20 How can I implement it in the *com file for the Gaussian 03 run?
=20
=20
=20 Thank you
=20
=20 Sergio
=20
=20

=20 =C2=A0

=20
=20

=20 ----- = Original Message -----

=20

=20 From: = Pierre Archirel pierre.archirel-.-u-psud.fr

=20

=20 Sent: = 01/18/13 11:14 AM

=20

=20 To: Ma= nzetti, Sergio

=20

=20 Subjec= t: CCL:G: basis set for metal clusters

=20
=20
=20
=20 
=20
Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr]=20
This is an answer to Sergio.=20

Gaussian has the SDD (Stuttgart Dresden) core pseudos and basis sets=20
available,=20
which I have used for small platinum clusters (13 to 21 atoms).=20
Simply ask sddall in your data file.=20
This has been published in:=20
J. Phys. Chem. A 2010 (114) 6451-6462=20
RSC Advances 2012 (2) 6686-6694=20
Best wishes=20
Pierre Archirel=20
LCP universite Paris-Sud=20
pierre.archirel!!u-psud.fr=20


______________________________________________________________=20

  Pierre Archirel=20
  Groupe Th=C3=A9osim: Th=C3=A9orie et Simulation=20
  Laboratoire de Chimie Physique      Tel: 01 69 15 63 86=20
  B=C3=A2t 349                             Fax: 01 69 15 61 88=20
  91405 Orsay C=C3=A9dex=20
  France                   pierre.archirel()u-psud.fr=20
______________________________________________________________=20



-=3D This is automatically added to each message by the mailing script =3D-=
=20=20=20=20=20=20=20=20

Subscribe/Unsubscribe:=20=20=20

Job: http://www.ccl.net/jobs=20=20=20=20=20
=20
=20
=20
=20

=20 =C2=A0

=20 --========GMXBoundary323321358515226421843-- From owner-chemistry@ccl.net Fri Jan 18 09:35:00 2013 From: "Pierre Archirel pierre.archirel%u-psud.fr" To: CCL Subject: CCL: G SDD basis for metal clusters Message-Id: <-48097-130118093222-16812-q2PtODUJTBc3kFqxRzvG2Q_-_server.ccl.net> X-Original-From: Pierre Archirel Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 18 Jan 2013 15:32:15 +0100 MIME-Version: 1.0 Sent to CCL by: Pierre Archirel [pierre.archirel]-[u-psud.fr] Dear Sergio, You do not have to implement the pseudos and basis set, simply ask for sddall! These is my data for Pt_4: %nprocshared=4 %mem=400mw # pbepbe sddall opt Pt_4 0 3 78 -0.411193 1.558159 -0.328858 78 1.118931 -0.537507 -1.027140 78 -1.358247 -0.948886 -0.065704 78 0.650510 -0.071765 1.421702 Best wishes! Pierre LCP, Universite Paris-Sud pierre.archirel!!u-psud.fr ______________________________________________________________ Pierre Archirel Groupe Théosim: Théorie et Simulation Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bât 349 Fax: 01 69 15 61 88 91405 Orsay Cédex France pierre.archirel---u-psud.fr ______________________________________________________________ From owner-chemistry@ccl.net Fri Jan 18 10:32:00 2013 From: "=?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8=?= gjgarcia]-[ujaen.es" To: CCL Subject: CCL:G: basis set for metal clusters Message-Id: <-48098-130118093655-19453-u42KCBHYc17zrgz7Sakpnw]_[server.ccl.net> X-Original-From: =?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8=?= Content-Type: multipart/alternative; boundary="------------030007020301000004010606" Date: Fri, 18 Jan 2013 15:36:37 +0100 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8=?= [gjgarcia-$-ujaen.es] This is a multi-part message in MIME format. --------------030007020301000004010606 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: quoted-printable Dear Sergio I send you an example to use user-defined basis sets and=20 pseudopotentials in gaussian. Afther the method, you have to indicate gen. This keyword allows to use=20 different basis for different element, and user-defined basis sets. In=20 the case of Stuttgart pseudopotentials, for each pseudopotencial we have = to selected the basis set among several options. For example, H2O SP calculation using 6-31g* for H atoms and Stuggart=20 basis set for O: Pseudopotential ECP2SDF for O and Basis set ECP2SDF for O Regards Gregorio %chk=3D run.chk %mem=3D2GB # b3lyp/gen pseudo=3Dread Title 0 1 H x1 y1 z1 H x2 y2 z2 O x3 y3 z3 =2E.... H 0 6-31g* **** O 0 # Basis set description for O, taken from Stuttgart web page S 3 1.00 5.3952446 -0.2029030 1.8714971 0.2242250 0.6443150 0.6167740 S 1 1.00 0.2287780 1.0 P 3 1.00 15.2340956 0.0505220 3.5910053 0.2414260 1.0033684 0.5048260 P 1 1.00 0.2702080 1.0 ****** O 0 # Pseudopotential description, also taken from Stuttgar web page ECP2SDF 3 2 F-Komponente 1 2 1.000000 0.000000 S-F 1 2 12.968600 73.608600 P-F 1 2 15.243000 -3.917200 D-F 1 2 9.617200 -0.655900 El 18/01/2013 14:20, Sergio Manzetti sergio.manzetti*gmx.com escribi=C3=B3= : > Dear Pierre, I have been on the site of the Stuttgart group, and found = this suitable basis set: > > Pseudopotential ECP28MDF ! Q=3D13., MEFIT, MCDHF+Breit+shift, Ref 4= 3. ECP,Nb,28,4,3; 1; 2,1.000000,0.000000; 2; 2,9.376578,165.156736; 2,4.0= 43572,21.823951; 4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.69307= 5,5.439486; 2,3.551047,10.913252; 4; 2,6.689108,15.214549; 2,6.537193,22.= 833508; 2,2.551118,3.000052; 2,2.567896,4.553734; 2; 2,5.568285,-6.281354= ; 2,5.671372,-8.755644; 4; 2,8.363609,-74.498569; 2,8.166898,74.507389; 2= ,3.693075,-10.878972; 2,3.551047,10.913252; 4; 2,6.689108,-15.214549; 2,6= =2E537193,15.222338; 2,2.551118,-3.000052; 2,2.567896,3.035823; 2; 2,5.56= 8285,4.187569; 2,5.671372,-4.377822; ! References: ! [43] K.A. Peterson,= D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007). > How can I implement it in the *com file for the Gaussian 03 run? > > > Thank you > > Sergio > > ----- Original Message ----- >> From: Pierre Archirel pierre.archirel-.-u-psud.fr > Sent: 01/18/13 11:14 AM > To: Manzetti, Sergio > Subject: CCL:G: basis set for metal clusters > > Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr] This is = an answer to Sergio. Gaussian has the SDD (Stuttgart Dresden) core pseudo= s and basis sets available, which I have used for small platinum clusters= (13 to 21 atoms). Simply ask sddall in your data file. This has been pub= lished in: J. Phys. Chem. A 2010 (114) 6451-6462 RSC Advances 2012 (2) 66= 86-6694 Best wishes Pierre Archirel LCP universite Paris-Sud pierre.archi= rel!!u-psud.fr __________________________________________________________= ____ Pierre Archirel Groupe Th=C3=A9osim: Th=C3=A9orie et Simulation Labo= ratoire de Chimie Physique Tel: 01 69 15 63 86 B=C3=A2t 349 Fax: 01 69 15= 61 88 91405 Orsay C=C3=A9dex France pierre.archirel()u-psud.fr _________= _____________________________________________________http://www.ccl.net/c= gi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlht= tp://www.ccl.net/spammers.txt--=3D=3D=3D=3D=3D=3D=3D=3DGMXBoundary3233213= 58515226421843 > Content-Type: text/html; charset=3D"utf-8" > Content-Transfer-Encoding: quoted-printable > > = Dear Pie=3D > rre, I have been on the site of the Stuttgart group, and found this sui= tabl=3D > e basis set:
=3D20 >
=3D20 >

=3D20 > Pseudop=3D > otential ECP28MDF

=3D20 > 
=3D20
> =
=3D20
> !  Q=3D3D13., MEFIT, MCDHF+Breit+shift, Ref 43.=3D20
> ECP,Nb,28,4,3;=3D20
> 1; 2,1.000000,0.000000;=3D20
> 2; 2,9.376578,165.156736; 2,4.043572,21.823951;=3D20
> 4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.693075,5.439486; 2,3=
=2E551=3D
> 047,10.913252;=3D20
> 4; 2,6.689108,15.214549; 2,6.537193,22.833508; 2,2.551118,3.000052; 2,2=
=2E567=3D
> 896,4.553734;=3D20
> 2; 2,5.568285,-6.281354; 2,5.671372,-8.755644;=3D20
> 4; 2,8.363609,-74.498569; 2,8.166898,74.507389; 2,3.693075,-10.878972; =
2,3.=3D
> 551047,10.913252;=3D20
> 4; 2,6.689108,-15.214549; 2,6.537193,15.222338; 2,2.551118,-3.000052; 2=
,2.5=3D
> 67896,3.035823;=3D20
> 2; 2,5.568285,4.187569; 2,5.671372,-4.377822;=3D20
>
=3D20 > 
=3D20
> =
=3D20
> ! References:=3D20
> ! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126,=
 124=3D
> 101 (2007).=3D20
>
=3D20 >
=3D20 > How can I implement it in the *com file for the Gaussian 03 run?
=3D= 20 >
=3D20 >
=3D20 > Thank you
=3D20 >
=3D20 > Sergio
=3D20 >
=3D20 >

=3D20 > =3DC2=3DA0

=3D20 >
-left: 5px; margin-bottom: 0px; margin-top: 0px; margin-right: 0px;" ty= pe=3D > =3D3D"cite">=3D20 >

=3D20 > ----- =3D > Original Message -----

=3D20 >

=3D20 > From: =3D > Pierre Archirel pierre.archirel-.-u-psud.fr

=3D20 >

=3D20 > Sent: =3D > 01/18/13 11:14 AM

=3D20 >

=3D20 > To: Ma=3D > nzetti, Sergio

=3D20 >

=3D20 > Subjec=3D > t: CCL:G: basis set for metal clusters

=3D20 >
=3D20 >
=3D20 >
=3D20 > 
 ;pre">=3D20
> Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr]=3D20
> This is an answer to Sergio.=3D20
>
> Gaussian has the SDD (Stuttgart Dresden) core pseudos and basis sets=3D=
20
> available,=3D20
> which I have used for small platinum clusters (13 to 21 atoms).=3D20
> Simply ask sddall in your data file.=3D20
> This has been published in:=3D20
> J. Phys. Chem. A 2010 (114) 6451-6462=3D20
> RSC Advances 2012 (2) 6686-6694=3D20
> Best wishes=3D20
> Pierre Archirel=3D20
> LCP universite Paris-Sud=3D20
> pierre.archirel!!u-psud.fr=3D20
>
>
> ______________________________________________________________=3D20
>
>    Pierre Archirel=3D20
>    Groupe Th=3DC3=3DA9osim: Th=3DC3=3DA9orie et Simulation=3D20
>    Laboratoire de Chimie Physique      Tel: 01 69 15 63 86=3D20
>    B=3DC3=3DA2t 349                             Fax: 01 69 15 61 88=3D2=
0
>    91405 Orsay C=3DC3=3DA9dex=3D20
>    France                   pierre.archirel()u-psud.fr=3D20
> ______________________________________________________________=3D20
>
>
>
> -=3D3D This is automatically added to each message by the mailing scrip=
t =3D3D-=3D
> =3D20=3D20=3D20=3D20=3D20=3D20=3D20=3D20
>
> Subscribe/Unsubscribe:=3D20=3D20=3D20
>
> Job: http://www.ccl.net/jobs=3D20=3D20=3D20=3D20=3D20
=3D20 >
=3D20 >
=3D20 >
=3D20 >

=3D20 > =3DC2=3DA0

=3D20 > > --=20 Gregorio Garc=C3=ADa Moreno, PhD Mod=C3=A9lisation des Syst=C3=A8mes Complexes LECIME UMR 7575, ENSCP Chimie Paristech 11, rue Pierre et Marie Curie - 75231 Paris Cedex 05 --------------030007020301000004010606 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit Dear Sergio I send you an example to use user-defined basis sets and pseudopotentials in gaussian.
Afther the method, you have to indicate gen. This keyword allows to use different basis for different element, and user-defined basis sets. In the case of Stuttgart pseudopotentials, for each pseudopotencial we have to selected the basis set among several options.

For example, H2O SP calculation using 6-31g* for H atoms and Stuggart basis set for O:

Pseudopotential ECP2SDF for O and Basis set ECP2SDF for O


Regards

Gregorio


%chk= run.chk
%mem=2GB
# b3lyp/gen  pseudo=read

Title

0 1
H  x1 y1 z1
H  x2 y2 z2
O x3 y3 z3
.....

H 0
6-31g*
****

O 0    # Basis set description for O, taken from Stuttgart web page
S 3 1.00
5.3952446 -0.2029030
1.8714971 0.2242250
0.6443150 0.6167740
S 1 1.00
0.2287780 1.0
P 3 1.00
15.2340956 0.0505220
3.5910053 0.2414260
1.0033684 0.5048260
P 1 1.00
0.2702080 1.0
******

O 0   # Pseudopotential description, also taken from Stuttgar web page
ECP2SDF 3 2
F-Komponente
1
2 1.000000 0.000000
S-F
1
2 12.968600 73.608600
P-F
1
2 15.243000 -3.917200
D-F
1
2 9.617200 -0.655900





El 18/01/2013 14:20, Sergio Manzetti sergio.manzetti*gmx.com escribiĂł:
Dear Pierre, I have been on the site of the Stuttgart group, and found this suitable basis set:

  Pseudopotential ECP28MDF  ! Q=13., MEFIT, MCDHF+Breit+shift, Ref 43. ECP,Nb,28,4,3; 1; 2,1.000000,0.000000; 2; 2,9.376578,165.156736; 2,4.043572,21.823951; 4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.693075,5.439486; 2,3.551047,10.913252; 4; 2,6.689108,15.214549; 2,6.537193,22.833508; 2,2.551118,3.000052; 2,2.567896,4.553734; 2; 2,5.568285,-6.281354; 2,5.671372,-8.755644; 4; 2,8.363609,-74.498569; 2,8.166898,74.507389; 2,3.693075,-10.878972; 2,3.551047,10.913252; 4; 2,6.689108,-15.214549; 2,6.537193,15.222338; 2,2.551118,-3.000052; 2,2.567896,3.035823; 2; 2,5.568285,4.187569; 2,5.671372,-4.377822;  ! References: ! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007). 
 How can I implement it in the *com file for the Gaussian 03 run?


 Thank you

 Sergio

----- Original Message -----

From: Pierre Archirel pierre.archirel-.-u-psud.fr

Sent: 01/18/13 11:14 AM
To: Manzetti, Sergio 
Subject: CCL:G: basis set for metal clusters

 Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr] This is an answer to Sergio. Gaussian has the SDD (Stuttgart Dresden) core pseudos and basis sets available, which I have used for small platinum clusters (13 to 21 atoms). Simply ask sddall in your data file. This has been published in: J. Phys. Chem. A 2010 (114) 6451-6462 RSC Advances 2012 (2) 6686-6694 Best wishes Pierre Archirel LCP universite Paris-Sud pierre.archirel!!u-psud.fr ______________________________________________________________ Pierre Archirel Groupe Théosim: Théorie et Simulation Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bât 349 Fax: 01 69 15 61 88 91405 Orsay Cédex France pierre.archirel()u-psud.fr ______________________________________________________________http://www.ccl.net/cgi-bin/c
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Content-Type: text/html; charset="utf-8"
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<span style=3D'font-family:Verdana'><span style=3D'font-size:12px'>Dear Pie=
rre, I have been on the site of the Stuttgart group, and found this suitabl=
e basis set:<br />=20
<br />=20
<h3>=20
	<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">Pseudop=
otential ECP28MDF </span></span></h3>=20
<pre style=3D"background:#FFFFFF">=20
<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">=20
!  Q=3D13., MEFIT, MCDHF+Breit+shift, Ref 43.=20
ECP,Nb,28,4,3;=20
1; 2,1.000000,0.000000;=20
2; 2,9.376578,165.156736; 2,4.043572,21.823951;=20
4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.693075,5.439486; 2,3.551=
047,10.913252;=20
4; 2,6.689108,15.214549; 2,6.537193,22.833508; 2,2.551118,3.000052; 2,2.567=
896,4.553734;=20
2; 2,5.568285,-6.281354; 2,5.671372,-8.755644;=20
4; 2,8.363609,-74.498569; 2,8.166898,74.507389; 2,3.693075,-10.878972; 2,3.=
551047,10.913252;=20
4; 2,6.689108,-15.214549; 2,6.537193,15.222338; 2,2.551118,-3.000052; 2,2.5=
67896,3.035823;=20
2; 2,5.568285,4.187569; 2,5.671372,-4.377822;=20
</span></span></pre>=20
<pre style=3D"background:#FFFFFF">=20
<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">=20
! References:=20
! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124=
101 (2007).=20
</span></span></pre>=20
<br />=20
How can I implement it in the *com file for the Gaussian 03 run?<br />=20
<br />=20
<br />=20
Thank you<br />=20
<br />=20
Sergio<br />=20
<br />=20
<p style=3D"margin:0px; padding:0px;" >=20
	=C2=A0</p>=20
<blockquote style=3D"border-left: 1px solid #CCC; padding-left: 5px; margin=
-left: 5px; margin-bottom: 0px; margin-top: 0px; margin-right: 0px;" type=
=3D"cite">=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">----- =
Original Message -----</span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">From: =
Pierre Archirel pierre.archirel-.-u-psud.fr</span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">Sent: =
01/18/13 11:14 AM</span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">To: Ma=
nzetti, Sergio </span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">Subjec=
t: CCL:G: basis set for metal clusters</span></span></p>=20
	<br />=20
	<div>=20
		<div>=20
			<pre style=3D"white-space: pre-wrap; word-wrap: break-word; font-size:11=
;pre">=20
Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr]=20
This is an answer to Sergio.=20

Gaussian has the SDD (Stuttgart Dresden) core pseudos and basis sets=20
available,=20
which I have used for small platinum clusters (13 to 21 atoms).=20
Simply ask sddall in your data file.=20
This has been published in:=20
J. Phys. Chem. A 2010 (114) 6451-6462=20
RSC Advances 2012 (2) 6686-6694=20
Best wishes=20
Pierre Archirel=20
LCP universite Paris-Sud=20
pierre.archirel!!u-psud.fr=20


______________________________________________________________=20

  Pierre Archirel=20
  Groupe Th=C3=A9osim: Th=C3=A9orie et Simulation=20
  Laboratoire de Chimie Physique      Tel: 01 69 15 63 86=20
  B=C3=A2t 349                             Fax: 01 69 15 61 88=20
  91405 Orsay C=C3=A9dex=20
  France                   pierre.archirel()u-psud.fr=20
______________________________________________________________=20



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-- 
Gregorio GarcĂ­a Moreno, PhD
Modélisation des Systèmes Complexes
LECIME UMR 7575, ENSCP Chimie Paristech
11, rue Pierre et Marie Curie - 75231 Paris Cedex 05
--------------030007020301000004010606-- From owner-chemistry@ccl.net Fri Jan 18 11:07:01 2013 From: "Jeffrey L. Tilson jtilson!^!renci.org" To: CCL Subject: CCL:G: basis set for metal clusters Message-Id: <-48099-130118094514-13576-pblejPwIrk4pz3W+C4FFPg/./server.ccl.net> X-Original-From: "Jeffrey L. Tilson" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8"; format=flowed Date: Fri, 18 Jan 2013 09:45:07 -0500 MIME-Version: 1.0 Sent to CCL by: "Jeffrey L. Tilson" [jtilson^^^renci.org] Hello, Many basis sets and ECPs can be extracted from the PNNL EMSL Basis Set Exchange. Finding it can be a minor challenge but many ( all? ) of the Stuttgart ones seem to be there. One can also choose a gaussian 04 compatible format as well. --jeff On 1/18/2013 8:20 AM, Sergio Manzetti sergio.manzetti*gmx.com wrote: > Dear Pierre, I have been on the site of the Stuttgart group, and found this suitable basis set: > > Pseudopotential ECP28MDF ! Q=13., MEFIT, MCDHF+Breit+shift, Ref 43. ECP,Nb,28,4,3; 1; 2,1.000000,0.000000; 2; 2,9.376578,165.156736; 2,4.043572,21.823951; 4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.693075,5.439486; 2,3.551047,10.913252; 4; 2,6.689108,15.214549; 2,6.537193,22.833508; 2,2.551118,3.000052; 2,2.567896,4.553734; 2; 2,5.568285,-6.281354; 2,5.671372,-8.755644; 4; 2,8.363609,-74.498569; 2,8.166898,74.507389; 2,3.693075,-10.878972; 2,3.551047,10.913252; 4; 2,6.689108,-15.214549; 2,6.537193,15.222338; 2,2.551118,-3.000052; 2,2.567896,3.035823; 2; 2,5.568285,4.187569; 2,5.671372,-4.377822; ! References: ! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007). > How can I implement it in the *com file for the Gaussian 03 run? > > > Thank you > > Sergio > > ----- Original Message ----- >> From: Pierre Archirel pierre.archirel-.-u-psud.fr > Sent: 01/18/13 11:14 AM > To: Manzetti, Sergio > Subject: CCL:G: basis set for metal clusters > > Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr] This is an answer to Sergio. Gaussian has the SDD (Stuttgart Dresden) core pseudos and basis sets available, which I have used for small platinum clusters (13 to 21 atoms). Simply ask sddall in your data file. This has been published in: J. Phys. Chem. A 2010 (114) 6451-6462 RSC Advances 2012 (2) 6686-6694 Best wishes Pierre Archirel LCP universite Paris-Sud pierre.archirel!!u-psud.fr ______________________________________________________________ Pierre Archirel Groupe Théosim: Théorie et Simulation Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bât 349 Fax: 01 69 15 61 88 91405 Orsay Cédex France pierre.archirel()u-psud.fr ______________________________________________________________http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary323321358515226421843 > Content-Type: text/html; charset="utf-8" > Content-Transfer-Encoding: quoted-printable > > Dear Pie= > rre, I have been on the site of the Stuttgart group, and found this suitabl= > e basis set:
=20 >
=20 >

=20 > Pseudop= > otential ECP28MDF

=20 > 
=20
> =20
> !  Q=3D13., MEFIT, MCDHF+Breit+shift, Ref 43.=20
> ECP,Nb,28,4,3;=20
> 1; 2,1.000000,0.000000;=20
> 2; 2,9.376578,165.156736; 2,4.043572,21.823951;=20
> 4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.693075,5.439486; 2,3.551=
> 047,10.913252;=20
> 4; 2,6.689108,15.214549; 2,6.537193,22.833508; 2,2.551118,3.000052; 2,2.567=
> 896,4.553734;=20
> 2; 2,5.568285,-6.281354; 2,5.671372,-8.755644;=20
> 4; 2,8.363609,-74.498569; 2,8.166898,74.507389; 2,3.693075,-10.878972; 2,3.=
> 551047,10.913252;=20
> 4; 2,6.689108,-15.214549; 2,6.537193,15.222338; 2,2.551118,-3.000052; 2,2.5=
> 67896,3.035823;=20
> 2; 2,5.568285,4.187569; 2,5.671372,-4.377822;=20
>
=20 > 
=20
> =20
> ! References:=20
> ! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124=
> 101 (2007).=20
>
=20 >
=20 > How can I implement it in the *com file for the Gaussian 03 run?
=20 >
=20 >
=20 > Thank you
=20 >
=20 > Sergio
=20 >
=20 >

=20 > =C2=A0

=20 >
-left: 5px; margin-bottom: 0px; margin-top: 0px; margin-right: 0px;" type= > =3D"cite">=20 >

=20 > ----- = > Original Message -----

=20 >

=20 > From: = > Pierre Archirel pierre.archirel-.-u-psud.fr

=20 >

=20 > Sent: = > 01/18/13 11:14 AM

=20 >

=20 > To: Ma= > nzetti, Sergio

=20 >

=20 > Subjec= > t: CCL:G: basis set for metal clusters

=20 >
=20 >
=20 >
=20 > 
 ;pre">=20
> Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr]=20
> This is an answer to Sergio.=20
>
> Gaussian has the SDD (Stuttgart Dresden) core pseudos and basis sets=20
> available,=20
> which I have used for small platinum clusters (13 to 21 atoms).=20
> Simply ask sddall in your data file.=20
> This has been published in:=20
> J. Phys. Chem. A 2010 (114) 6451-6462=20
> RSC Advances 2012 (2) 6686-6694=20
> Best wishes=20
> Pierre Archirel=20
> LCP universite Paris-Sud=20
> pierre.archirel!!u-psud.fr=20
>
>
> ______________________________________________________________=20
>
>    Pierre Archirel=20
>    Groupe Th=C3=A9osim: Th=C3=A9orie et Simulation=20
>    Laboratoire de Chimie Physique      Tel: 01 69 15 63 86=20
>    B=C3=A2t 349                             Fax: 01 69 15 61 88=20
>    91405 Orsay C=C3=A9dex=20
>    France                   pierre.archirel()u-psud.fr=20
> ______________________________________________________________=20
>
>
>
> -=3D This is automatically added to each message by the mailing script =3D-=
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=20 > > -- ****************************************** Jeffrey L. Tilson, Ph.D. Senior Research Scientist Renaissance Computing Institute (RENCI) 100 Europa Drive University of North Carolina Chapel Hill, NC 27599-3455 919.445.9657 (o) 919.962.1380 (f) ***************************************** From owner-chemistry@ccl.net Fri Jan 18 11:41:00 2013 From: "Sergio Manzetti sergio.manzetti.]-[.gmx.com" To: CCL Subject: CCL: G SDD basis for metal clusters Message-Id: <-48100-130118111651-4197-Tb3yxJhXmiDvgMcwwE9yPw]-[server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary248681358525798482276" Date: Fri, 18 Jan 2013 17:16:38 +0100 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti]^[gmx.com] --========GMXBoundary248681358525798482276 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Hi Pierre, the reason I want to use pseudopotentials is because I want to use a fully relativistic basis set, and not the default SDD set. What is the call command for the basis set in this case? ----- Original Message ----- > From: Pierre Archirel pierre.archirel%u-psud.fr Sent: 01/18/13 03:32 PM To: Manzetti, Sergio Subject: CCL: G SDD basis for metal clusters Sent to CCL by: Pierre Archirel [pierre.archirel]-[u-psud.fr] Dear Sergio, You do not have to implement the pseudos and basis set, simply ask for sddall! These is my data for Pt_4: %nprocshared=4 %mem=400mw # pbepbe sddall opt Pt_4 0 3 78 -0.411193 1.558159 -0.328858 78 1.118931 -0.537507 -1.027140 78 -1.358247 -0.948886 -0.065704 78 0.650510 -0.071765 1.421702 Best wishes! Pierre LCP, Universite Paris-Sud pierre.archirel!!u-psud.fr ______________________________________________________________ Pierre Archirel Groupe Théosim: Théorie et Simulation Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bât 349 Fax: 01 69 15 61 88 91405 Orsay Cédex France pierre.archirel__u-psud.fr ______________________________________________________________http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary248681358525798482276 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Hi Pierr= e, the reason I want to use pseudopotentials is because I want to use a ful= ly relativistic basis set, and not the default SDD set.
=20
=20 What is the call command for the basis set in this case?
=20
=20

=20 =C2=A0

=20
=20

=20 ----- = Original Message -----

=20

=20 From: = Pierre Archirel pierre.archirel%u-psud.fr

=20

=20 Sent: = 01/18/13 03:32 PM

=20

=20 To: Ma= nzetti, Sergio

=20

=20 Subjec= t: CCL: G SDD basis for metal clusters

=20
=20
=20
=20 
=20
Sent to CCL by: Pierre Archirel [pierre.archirel]-[u-psud.fr]=20
Dear Sergio,=20
You do not have to implement the pseudos and basis set,=20
simply ask for sddall!=20
These is my data for Pt_4:=20

  %nprocshared=3D4=20
  %mem=3D400mw=20
  # pbepbe sddall opt=20

  Pt_4=20

  0  3=20
  78            -0.411193    1.558159   -0.328858=20
  78             1.118931   -0.537507   -1.027140=20
  78            -1.358247   -0.948886   -0.065704=20
  78              0.650510   -0.071765    1.421702=20

Best wishes!=20
Pierre=20

LCP, Universite Paris-Sud=20
pierre.archirel!!u-psud.fr=20


______________________________________________________________=20

  Pierre Archirel=20
  Groupe Th=C3=A9osim: Th=C3=A9orie et Simulation=20
  Laboratoire de Chimie Physique      Tel: 01 69 15 63 86=20
  B=C3=A2t 349                             Fax: 01 69 15 61 88=20
  91405 Orsay C=C3=A9dex=20
  France                   pierre.archirel__u-psud.fr=20
______________________________________________________________=20



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=20

=20 =C2=A0

=20 --========GMXBoundary248681358525798482276-- From owner-chemistry@ccl.net Fri Jan 18 12:17:00 2013 From: "Sergio Manzetti sergio.manzetti]*[gmx.com" To: CCL Subject: CCL:G: basis set for metal clusters Message-Id: <-48101-130118111801-5185-4EoUq2eyu3tvjyCNBJt3VQ---server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary248661358525870189794" Date: Fri, 18 Jan 2013 17:17:49 +0100 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti]*[gmx.com] --========GMXBoundary248661358525870189794 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Thanks Gregorio, I will try this. ----- Original Message ----- > From: Gregorio García Moreno gjgarcia]-[ujaen.es Sent: 01/18/13 03:36 PM To: Manzetti, Sergio Subject: CCL:G: basis set for metal clusters Dear Sergio I send you an example to use user-defined basis sets and pseudopotentials in gaussian. Afther the method, you have to indicate gen. This keyword allows to use different basis for different element, and user-defined basis sets. In the case of Stuttgart pseudopotentials, for each pseudopotencial we have to selected the basis set among several options. For example, H2O SP calculation using 6-31g* for H atoms and Stuggart basis set for O: Pseudopotential ECP2SDF for O and Basis set ECP2SDF for O Regards Gregorio %chk= run.chk %mem=2GB # b3lyp/gen pseudo=read Title 0 1 H x1 y1 z1 H x2 y2 z2 O x3 y3 z3 ..... H 0 6-31g* **** O 0 # Basis set description for O, taken from Stuttgart web page S 3 1.00 5.3952446 -0.2029030 1.8714971 0.2242250 0.6443150 0.6167740 S 1 1.00 0.2287780 1.0 P 3 1.00 15.2340956 0.0505220 3.5910053 0.2414260 1.0033684 0.5048260 P 1 1.00 0.2702080 1.0 ****** O 0 # Pseudopotential description, also taken from Stuttgar web page ECP2SDF 3 2 F-Komponente 1 2 1.000000 0.000000 S-F 1 2 12.968600 73.608600 P-F 1 2 15.243000 -3.917200 D-F 1 2 9.617200 -0.655900 El 18/01/2013 14:20, Sergio Manzetti sergio.manzetti*gmx.com escribió: Dear Pierre, I have been on the site of the Stuttgart group, and found this suitable basis set: Pseudopotential ECP28MDF ! Q=13., MEFIT, MCDHF+Breit+shift, Ref 43. ECP,Nb,28,4,3; 1; 2,1.000000,0.000000; 2; 2,9.376578,165.156736; 2,4.043572,21.823951; 4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.693075,5.439486; 2,3.551047,10.913252; 4; 2,6.689108,15.214549; 2,6.537193,22.833508; 2,2.551118,3.000052; 2,2.567896,4.553734; 2; 2,5.568285,-6.281354; 2,5.671372,-8.755644; 4; 2,8.363609,-74.498569; 2,8.166898,74.507389; 2,3.693075,-10.878972; 2,3.551047,10.913252; 4; 2,6.689108,-15.214549; 2,6.537193,15.222338; 2,2.551118,-3.000052; 2,2.567896,3.035823; 2; 2,5.568285,4.187569; 2,5.671372,-4.377822; ! References: ! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007). How can I implement it in the *com file for the Gaussian 03 run? Thank you Sergio ----- Original Message ----- From: Pierre Archirel pierre.archirel-.-u-psud.fr Sent: 01/18/13 11:14 AM To: Manzetti, Sergio Subject: CCL:G: basis set for metal clusters Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr] This is an answer to Sergio. Gaussian has the SDD (Stuttgart Dresden) core pseudos and basis sets available, which I have used for small platinum clusters (13 to 21 atoms). Simply ask sddall in your data file. This has been published in: J. Phys. Chem. A 2010 (114) 6451-6462 RSC Advances 2012 (2) 6686-6694 Best wishes Pierre Archirel LCP universite Paris-Sud pierre.archirel!!u-psud.fr ______________________________________________________________ Pierre Archirel Groupe Théosim: Théorie et Simulation Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bât 349 Fax: 01 69 15 61 88 91405 Orsay Cédex France pierre.archirel()u-psud.fr ______________________________________________________________http://www.ccl.net/c! gi-bin/c cl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary323321358515226421843http://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary323321358515226421843 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear Pie= rre, I have been on the site of the Stuttgart group, and found this suitabl= e basis set:
=20
=20

=20 Pseudop= otential ECP28MDF

=20 
=20 =20 ! Q=3D13., MEFIT, MCDHF+Breit+shift, Ref 43.=20 ECP,Nb,28,4,3;=20 1; 2,1.000000,0.000000;=20 2; 2,9.376578,165.156736; 2,4.043572,21.823951;=20 4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.693075,5.439486; 2,3.551= 047,10.913252;=20 4; 2,6.689108,15.214549; 2,6.537193,22.833508; 2,2.551118,3.000052; 2,2.567= 896,4.553734;=20 2; 2,5.568285,-6.281354; 2,5.671372,-8.755644;=20 4; 2,8.363609,-74.498569; 2,8.166898,74.507389; 2,3.693075,-10.878972; 2,3.= 551047,10.913252;=20 4; 2,6.689108,-15.214549; 2,6.537193,15.222338; 2,2.551118,-3.000052; 2,2.5= 67896,3.035823;=20 2; 2,5.568285,4.187569; 2,5.671372,-4.377822;=20
=20 
=20 =20 ! References:=20 ! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124= 101 (2007).=20
=20
=20 How can I implement it in the *com file for the Gaussian 03 run?
=20
=20
=20 Thank you
=20
=20 Sergio
=20
=20

=20 =C2=A0

=20
=20

=20 ----- = Original Message -----

=20

=20 From: = Pierre Archirel pierre.archirel-.-u-psud.fr

=20

=20 Sent: = 01/18/13 11:14 AM

=20

=20 To: Ma= nzetti, Sergio

=20

=20 Subjec= t: CCL:G: basis set for metal clusters

=20
=20
=20
=20 
=20 Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr]=20 This is an answer to Sergio.=20 Gaussian has the SDD (Stuttgart Dresden) core pseudos and basis sets=20 available,=20 which I have used for small platinum clusters (13 to 21 atoms).=20 Simply ask sddall in your data file.=20 This has been published in:=20 J. Phys. Chem. A 2010 (114) 6451-6462=20 RSC Advances 2012 (2) 6686-6694=20 Best wishes=20 Pierre Archirel=20 LCP universite Paris-Sud=20 pierre.archirel!!u-psud.fr=20 ______________________________________________________________=20 Pierre Archirel=20 Groupe Th=C3=A9osim: Th=C3=A9orie et Simulation=20 Laboratoire de Chimie Physique Tel: 01 69 15 63 86=20 B=C3=A2t 349 Fax: 01 69 15 61 88=20 91405 Orsay C=C3=A9dex=20 France pierre.archirel()u-psud.fr=20 ______________________________________________________________=20 -=3D This is automatically added to each message by the mailing script =3D-= =20=20=20=20=20=20=20=20 Subscribe/Unsubscribe:=20=20=20 Job: http://www.ccl.net/jobs=20=20=20=20=20
=20
=20
=20
=20

=20 =C2=A0

=20 -- Gregorio García Moreno, PhD Modélisation des Systèmes Complexes LECIME UMR 7575, ENSCP Chimie Paristech 11, rue Pierre et Marie Curie - 75231 Paris Cedex 05 --========GMXBoundary248661358525870189794 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Thanks G= regorio, I will try this.
=20
=20

=20 =C2=A0

=20
=20

=20 ----- = Original Message -----

=20

=20 From: = Gregorio Garc=C3=ADa Moreno gjgarcia]-[ujaen.es

=20

=20 Sent: = 01/18/13 03:36 PM

=20

=20 To: Ma= nzetti, Sergio

=20

=20 Subjec= t: CCL:G: basis set for metal clusters

=20
=20
=20 Dear Sergio I send you an example to use user-defined basis sets and pseu= dopotentials in gaussian.
=20 Afther the method, you have to indicate gen. This keyword allows to use d= ifferent basis for different element, and user-defined basis sets. In the c= ase of Stuttgart pseudopotentials, for each pseudopotencial we have to sele= cted the basis set among several options.
=20
=20 For example, H2O SP calculation using 6-31g* for H atoms and Stuggart bas= is set for O:=20

=20 Pseudopotential ECP2SDF for O and Basis set ECP2SDF for O

=20
=20 Regards
=20
=20 Gregorio
=20
=20
=20 %chk=3D run.chk
=20 %mem=3D2GB
=20 # b3lyp/gen  pseudo=3Dread
=20
=20 Title
=20
=20 0 1
=20 H  x1 y1 z1
=20 H  x2 y2 z2
=20 O x3 y3 z3
=20 .....
=20
=20 H 0
=20 6-31g*
=20 ****
=20
=20 
=20
O 0    # Basis set description for O, taken from Stuttgart web page=20
S 3 1.00=20
5.3952446 -0.2029030=20
1.8714971 0.2242250=20
0.6443150 0.6167740=20
S 1 1.00=20
0.2287780 1.0=20
P 3 1.00=20
15.2340956 0.0505220=20
3.5910053 0.2414260=20
1.0033684 0.5048260=20
P 1 1.00=20
0.2702080 1.0=20
******=20

O 0   # Pseudopotential description, also taken from Stuttgar web page=20
ECP2SDF 3 2=20
F-Komponente=20
1=20
2 1.000000 0.000000=20
S-F=20
1=20
2 12.968600 73.608600=20
P-F=20
1=20
2 15.243000 -3.917200=20
D-F=20
1=20
2 9.617200 -0.655900=20
=20
=20
=20
=20
=20
=20
=20 El 18/01/2013 14:20, Sergio Manzetti sergio.manzetti*gmx.com escribi=C3= =B3:
=20
=20 
=20
Dear Pierre, I have been on the site of the Stuttgart group, and found this=
 suitable basis set:=20

  Pseudopotential ECP28MDF  ! Q=3D13., MEFIT, MCDHF+Breit+shift, Ref 43. EC=
P,Nb,28,4,3; 1; 2,1.000000,0.000000; 2; 2,9.376578,165.156736; 2,4.043572,2=
1.823951; 4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.693075,5.43948=
6; 2,3.551047,10.913252; 4; 2,6.689108,15.214549; 2,6.537193,22.833508; 2,2=
.551118,3.000052; 2,2.567896,4.553734; 2; 2,5.568285,-6.281354; 2,5.671372,=
-8.755644; 4; 2,8.363609,-74.498569; 2,8.166898,74.507389; 2,3.693075,-10.8=
78972; 2,3.551047,10.913252; 4; 2,6.689108,-15.214549; 2,6.537193,15.222338=
; 2,2.551118,-3.000052; 2,2.567896,3.035823; 2; 2,5.568285,4.187569; 2,5.67=
1372,-4.377822;  ! References: ! [43] K.A. Peterson, D. Figgen, M. Dolg, H.=
 Stoll, J. Chem. Phys. 126, 124101 (2007).=20
 How can I implement it in the *com file for the Gaussian 03 run?=20


 Thank you=20

 Sergio=20

----- Original Message -----=20
=20
=20 
=20
> From: Pierre Archirel pierre.archirel-.-u-psud.fr=20
=20
=20 
=20
Sent: 01/18/13 11:14 AM=20
To: Manzetti, Sergio=20
Subject: CCL:G: basis set for metal clusters=20

 Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr] This is an an=
swer to Sergio. Gaussian has the SDD (Stuttgart Dresden) core pseudos and b=
asis sets available, which I have used for small platinum clusters (13 to 2=
1 atoms). Simply ask sddall in your data file. This has been published in: =
J. Phys. Chem. A 2010 (114) 6451-6462 RSC Advances 2012 (2) 6686-6694 Best =
wishes Pierre Archirel LCP universite Paris-Sud pierre.archirel!!u-psud.fr =
______________________________________________________________ Pierre Archi=
rel Groupe Th=C3=A9osim: Th=C3=A9orie et Simulation Laboratoire de Chimie P=
hysique Tel: 01 69 15 63 86 B=C3=A2t 349 Fax: 01 69 15 61 88 91405 Orsay C=
=C3=A9dex France pierre.archirel()u-psud.fr _______________________________=
_______________________________http://www.ccl.net/c!=20
 gi-bin/c=20
cl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.c=
cl.net/spammers.txt--=3D=3D=3D=3D=3D=3D=3D=3DGMXBoundary3233213585152264218=
43=20
Content-Type: text/html; charset=3D"utf-8"=20
Content-Transfer-Encoding: quoted-printable=20

<span style=3D3D'font-family:Verdana'><span style=3D3D'font-size:1=
2px'>Dear Pie=3D=20
rre, I have been on the site of the Stuttgart group, and found this suitabl=
=3D=20
e basis set:<br />=3D20=20
<br />=3D20=20
<h3>=3D20=20
	<span style=3D3D"font-family:Verdana"><span style=3D3D"font-size:=
12px">Pseudop=3D=20
otential ECP28MDF </span></span></h3>=3D20=20
<pre style=3D3D"background:#FFFFFF">=3D20=20
<span style=3D3D"font-family:Verdana"><span style=3D3D"font-size:1=
2px">=3D20=20
!  Q=3D3D13., MEFIT, MCDHF+Breit+shift, Ref 43.=3D20=20
ECP,Nb,28,4,3;=3D20=20
1; 2,1.000000,0.000000;=3D20=20
2; 2,9.376578,165.156736; 2,4.043572,21.823951;=3D20=20
4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.693075,5.439486; 2,3.551=
=3D=20
047,10.913252;=3D20=20
4; 2,6.689108,15.214549; 2,6.537193,22.833508; 2,2.551118,3.000052; 2,2.567=
=3D=20
896,4.553734;=3D20=20
2; 2,5.568285,-6.281354; 2,5.671372,-8.755644;=3D20=20
4; 2,8.363609,-74.498569; 2,8.166898,74.507389; 2,3.693075,-10.878972; 2,3.=
=3D=20
551047,10.913252;=3D20=20
4; 2,6.689108,-15.214549; 2,6.537193,15.222338; 2,2.551118,-3.000052; 2,2.5=
=3D=20
67896,3.035823;=3D20=20
2; 2,5.568285,4.187569; 2,5.671372,-4.377822;=3D20=20
</span></span></pre>=3D20=20
<pre style=3D3D"background:#FFFFFF">=3D20=20
<span style=3D3D"font-family:Verdana"><span style=3D3D"font-size:1=
2px">=3D20=20
! References:=3D20=20
! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124=
=3D=20
101 (2007).=3D20=20
</span></span></pre>=3D20=20
<br />=3D20=20
How can I implement it in the *com file for the Gaussian 03 run?<br />=
;=3D20=20
<br />=3D20=20
<br />=3D20=20
Thank you<br />=3D20=20
<br />=3D20=20
Sergio<br />=3D20=20
<br />=3D20=20
<p style=3D3D"margin:0px; padding:0px;" >=3D20=20
	=3DC2=3DA0</p>=3D20=20
<blockquote style=3D3D"border-left: 1px solid #CCC; padding-left: 5px; m=
argin=3D=20
-left: 5px; margin-bottom: 0px; margin-top: 0px; margin-right: 0px;" type=
=3D=20
=3D3D"cite">=3D20=20
	<p style=3D3D"margin:0px; padding:0px;" >=3D20=20
		<span style=3D3D"font-family:Verdana"><span style=3D3D"font-size=
:12px">----- =3D=20
Original Message -----</span></span></p>=3D20=20
	<p style=3D3D"margin:0px; padding:0px;" >=3D20=20
		<span style=3D3D"font-family:Verdana"><span style=3D3D"font-size=
:12px">From: =3D=20
Pierre Archirel pierre.archirel-.-u-psud.fr</span></span></p=
>=3D20=20
	<p style=3D3D"margin:0px; padding:0px;" >=3D20=20
		<span style=3D3D"font-family:Verdana"><span style=3D3D"font-size=
:12px">Sent: =3D=20
01/18/13 11:14 AM</span></span></p>=3D20=20
	<p style=3D3D"margin:0px; padding:0px;" >=3D20=20
		<span style=3D3D"font-family:Verdana"><span style=3D3D"font-size=
:12px">To: Ma=3D=20
nzetti, Sergio </span></span></p>=3D20=20
	<p style=3D3D"margin:0px; padding:0px;" >=3D20=20
		<span style=3D3D"font-family:Verdana"><span style=3D3D"font-size=
:12px">Subjec=3D=20
t: CCL:G: basis set for metal clusters</span></span></p>=
=3D20=20
	<br />=3D20=20
	<div>=3D20=20
		<div>=3D20=20
			<pre style=3D3D"white-space: pre-wrap; word-wrap: break-word; font-si=
ze:11=3D=20
;pre">=3D20=20
Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr]=3D20=20
This is an answer to Sergio.=3D20=20

Gaussian has the SDD (Stuttgart Dresden) core pseudos and basis sets=3D20=
=20
available,=3D20=20
which I have used for small platinum clusters (13 to 21 atoms).=3D20=20
Simply ask sddall in your data file.=3D20=20
This has been published in:=3D20=20
J. Phys. Chem. A 2010 (114) 6451-6462=3D20=20
RSC Advances 2012 (2) 6686-6694=3D20=20
Best wishes=3D20=20
Pierre Archirel=3D20=20
LCP universite Paris-Sud=3D20=20
pierre.archirel!!u-psud.fr=3D20=20


______________________________________________________________=3D20=20

  Pierre Archirel=3D20=20
  Groupe Th=3DC3=3DA9osim: Th=3DC3=3DA9orie et Simulation=3D20=20
  Laboratoire de Chimie Physique      Tel: 01 69 15 63 86=3D20=20
  B=3DC3=3DA2t 349                             Fax: 01 69 15 61 88=3D20=20
  91405 Orsay C=3DC3=3DA9dex=3D20=20
  France                   pierre.archirel()u-psud.fr=3D20=20
______________________________________________________________=3D20=20



-=3D3D This is automatically added to each message by the mailing script =
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	</div>=3D20=20
</blockquote>=3D20=20
<p style=3D3D"margin:0px; padding:0px;" >=3D20=20
	=3DC2=3DA0</p>=3D20=20
</span></span>=20
=20
=20
=20 
=20
--=20
Gregorio Garc=C3=ADa Moreno, PhD=20
Mod=C3=A9lisation des Syst=C3=A8mes Complexes=20
LECIME UMR 7575, ENSCP Chimie Paristech=20
11, rue Pierre et Marie Curie - 75231 Paris Cedex 05=20
=20
=20
=20

=20 =C2=A0

=20 --========GMXBoundary248661358525870189794--