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 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
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=20 Pseudop= otential ECP28MDF

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!  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
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=20 How can I implement it in the *com file for the Gaussian 03 run?
=20
=20
=20 Thank you
=20
=20 Sergio
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=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

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

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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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