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/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt--========GMXBoundary323321358515226421843
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<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>