CCL: G SDD basis for metal clusters



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 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/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
 <span style=3D'font-family:Verdana'><span
 style=3D'font-size:12px'>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.<br />=20
 <br />=20
 What is the call command for the basis set in this case?<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 03:32 PM</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 SDD basis 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
 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</pre>=20
 		</div>=20
 	</div>=20
 </blockquote>=20
 <p style=3D"margin:0px; padding:0px;" >=20
 	=C2=A0</p>=20
 </span></span>