CCL:G: basis set for metal clusters



Thanks Gregorio, I will try this.

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

From: Gregorio GarcÃa 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 escribiÃ:
 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 ThÃosim: ThÃorie et Simulation Laboratoire de Chimie Physique
 Tel: 01 69 15 63 86 BÃt 349 Fax: 01 69 15 61 88 91405 Orsay CÃdex
 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--========GMXBoundary323321358515226421843
 Content-Type: text/html; charset="utf-8"
 Content-Transfer-Encoding: quoted-printable
 <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
 -=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</pre>=20
 		</div>=20
 	</div>=20
 </blockquote>=20
 <p style=3D"margin:0px; padding:0px;" >=20
 	=C2=A0</p>=20
 </span></span>
 

 --
 Gregorio GarcÃa Moreno, PhD
 ModÃlisation des SystÃmes Complexes
 LECIME UMR 7575, ENSCP Chimie Paristech
 11, rue Pierre et Marie Curie - 75231 Paris Cedex 05
 

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