CCL: G SDD basis for metal clusters
- From: "Sergio Manzetti" <sergio.manzetti-
-gmx.com>
- Subject: CCL: G SDD basis for metal clusters
- Date: Fri, 18 Jan 2013 17:16:38 +0100
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
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<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
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<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
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