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



-=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
--========GMXBoundary248681358525798482276--