From owner-chemistry@ccl.net Fri Jan 18 10:32:00 2013 From: "=?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8=?= gjgarcia]-[ujaen.es" To: CCL Subject: CCL:G: basis set for metal clusters Message-Id: <-48098-130118093655-19453-u42KCBHYc17zrgz7Sakpnw]_[server.ccl.net> X-Original-From: =?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8=?= Content-Type: multipart/alternative; boundary="------------030007020301000004010606" Date: Fri, 18 Jan 2013 15:36:37 +0100 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8=?= [gjgarcia-$-ujaen.es] This is a multi-part message in MIME format. --------------030007020301000004010606 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: quoted-printable Dear Sergio I send you an example to use user-defined basis sets and=20 pseudopotentials in gaussian. Afther the method, you have to indicate gen. This keyword allows to use=20 different basis for different element, and user-defined basis sets. In=20 the case of Stuttgart pseudopotentials, for each pseudopotencial we have = to selected the basis set among several options. For example, H2O SP calculation using 6-31g* for H atoms and Stuggart=20 basis set for O: Pseudopotential ECP2SDF for O and Basis set ECP2SDF for O Regards Gregorio %chk=3D run.chk %mem=3D2GB # b3lyp/gen pseudo=3Dread Title 0 1 H x1 y1 z1 H x2 y2 z2 O x3 y3 z3 =2E.... H 0 6-31g* **** O 0 # Basis set description for O, taken from Stuttgart web page S 3 1.00 5.3952446 -0.2029030 1.8714971 0.2242250 0.6443150 0.6167740 S 1 1.00 0.2287780 1.0 P 3 1.00 15.2340956 0.0505220 3.5910053 0.2414260 1.0033684 0.5048260 P 1 1.00 0.2702080 1.0 ****** O 0 # Pseudopotential description, also taken from Stuttgar web page ECP2SDF 3 2 F-Komponente 1 2 1.000000 0.000000 S-F 1 2 12.968600 73.608600 P-F 1 2 15.243000 -3.917200 D-F 1 2 9.617200 -0.655900 El 18/01/2013 14:20, Sergio Manzetti sergio.manzetti*gmx.com escribi=C3=B3= : > Dear Pierre, I have been on the site of the Stuttgart group, and found = this suitable basis set: > > Pseudopotential ECP28MDF ! Q=3D13., MEFIT, MCDHF+Breit+shift, Ref 4= 3. ECP,Nb,28,4,3; 1; 2,1.000000,0.000000; 2; 2,9.376578,165.156736; 2,4.0= 43572,21.823951; 4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.69307= 5,5.439486; 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= =2E537193,15.222338; 2,2.551118,-3.000052; 2,2.567896,3.035823; 2; 2,5.56= 8285,4.187569; 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 pseudo= s 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 pub= lished in: J. Phys. Chem. A 2010 (114) 6451-6462 RSC Advances 2012 (2) 66= 86-6694 Best wishes Pierre Archirel LCP universite Paris-Sud pierre.archi= rel!!u-psud.fr __________________________________________________________= ____ Pierre Archirel Groupe Th=C3=A9osim: Th=C3=A9orie et Simulation Labo= ratoire de Chimie Physique Tel: 01 69 15 63 86 B=C3=A2t 349 Fax: 01 69 15= 61 88 91405 Orsay C=C3=A9dex France pierre.archirel()u-psud.fr _________= _____________________________________________________http://www.ccl.net/c= gi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlht= tp://www.ccl.net/spammers.txt--=3D=3D=3D=3D=3D=3D=3D=3DGMXBoundary3233213= 58515226421843 > Content-Type: text/html; charset=3D"utf-8" > Content-Transfer-Encoding: quoted-printable > > = Dear Pie=3D > rre, I have been on the site of the Stuttgart group, and found this sui= tabl=3D > e basis set:
=3D20 >
=3D20 >

=3D20 > Pseudop=3D > otential ECP28MDF

=3D20 > 
=3D20
> =
=3D20
> !  Q=3D3D13., MEFIT, MCDHF+Breit+shift, Ref 43.=3D20
> ECP,Nb,28,4,3;=3D20
> 1; 2,1.000000,0.000000;=3D20
> 2; 2,9.376578,165.156736; 2,4.043572,21.823951;=3D20
> 4; 2,8.363609,37.249284; 2,8.166898,74.507389; 2,3.693075,5.439486; 2,3=
=2E551=3D
> 047,10.913252;=3D20
> 4; 2,6.689108,15.214549; 2,6.537193,22.833508; 2,2.551118,3.000052; 2,2=
=2E567=3D
> 896,4.553734;=3D20
> 2; 2,5.568285,-6.281354; 2,5.671372,-8.755644;=3D20
> 4; 2,8.363609,-74.498569; 2,8.166898,74.507389; 2,3.693075,-10.878972; =
2,3.=3D
> 551047,10.913252;=3D20
> 4; 2,6.689108,-15.214549; 2,6.537193,15.222338; 2,2.551118,-3.000052; 2=
,2.5=3D
> 67896,3.035823;=3D20
> 2; 2,5.568285,4.187569; 2,5.671372,-4.377822;=3D20
>
=3D20 > 
=3D20
> =
=3D20
> ! References:=3D20
> ! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126,=
 124=3D
> 101 (2007).=3D20
>
=3D20 >
=3D20 > How can I implement it in the *com file for the Gaussian 03 run?
=3D= 20 >
=3D20 >
=3D20 > Thank you
=3D20 >
=3D20 > Sergio
=3D20 >
=3D20 >

=3D20 > =3DC2=3DA0

=3D20 >
-left: 5px; margin-bottom: 0px; margin-top: 0px; margin-right: 0px;" ty= pe=3D > =3D3D"cite">=3D20 >

=3D20 > ----- =3D > Original Message -----

=3D20 >

=3D20 > From: =3D > Pierre Archirel pierre.archirel-.-u-psud.fr

=3D20 >

=3D20 > Sent: =3D > 01/18/13 11:14 AM

=3D20 >

=3D20 > To: Ma=3D > nzetti, Sergio

=3D20 >

=3D20 > Subjec=3D > t: CCL:G: basis set for metal clusters

=3D20 >
=3D20 >
=3D20 >
=3D20 > 
 ;pre">=3D20
> Sent to CCL by: Pierre Archirel [pierre.archirel++u-psud.fr]=3D20
> This is an answer to Sergio.=3D20
>
> Gaussian has the SDD (Stuttgart Dresden) core pseudos and basis sets=3D=
20
> available,=3D20
> which I have used for small platinum clusters (13 to 21 atoms).=3D20
> Simply ask sddall in your data file.=3D20
> This has been published in:=3D20
> J. Phys. Chem. A 2010 (114) 6451-6462=3D20
> RSC Advances 2012 (2) 6686-6694=3D20
> Best wishes=3D20
> Pierre Archirel=3D20
> LCP universite Paris-Sud=3D20
> pierre.archirel!!u-psud.fr=3D20
>
>
> ______________________________________________________________=3D20
>
>    Pierre Archirel=3D20
>    Groupe Th=3DC3=3DA9osim: Th=3DC3=3DA9orie et Simulation=3D20
>    Laboratoire de Chimie Physique      Tel: 01 69 15 63 86=3D20
>    B=3DC3=3DA2t 349                             Fax: 01 69 15 61 88=3D2=
0
>    91405 Orsay C=3DC3=3DA9dex=3D20
>    France                   pierre.archirel()u-psud.fr=3D20
> ______________________________________________________________=3D20
>
>
>
> -=3D3D This is automatically added to each message by the mailing scrip=
t =3D3D-=3D
> =3D20=3D20=3D20=3D20=3D20=3D20=3D20=3D20
>
> Subscribe/Unsubscribe:=3D20=3D20=3D20
>
> Job: http://www.ccl.net/jobs=3D20=3D20=3D20=3D20=3D20
=3D20 >
=3D20 >
=3D20 >
=3D20 >

=3D20 > =3DC2=3DA0

=3D20 > > --=20 Gregorio Garc=C3=ADa Moreno, PhD Mod=C3=A9lisation des Syst=C3=A8mes Complexes LECIME UMR 7575, ENSCP Chimie Paristech 11, rue Pierre et Marie Curie - 75231 Paris Cedex 05 --------------030007020301000004010606 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit Dear Sergio I send you an example to use user-defined basis sets and pseudopotentials in gaussian.
Afther the method, you have to indicate gen. This keyword allows to use different basis for different element, and user-defined basis sets. In the case of Stuttgart pseudopotentials, for each pseudopotencial we have to selected the basis set among several options.

For example, H2O SP calculation using 6-31g* for H atoms and Stuggart basis set for O:

Pseudopotential ECP2SDF for O and Basis set ECP2SDF for O


Regards

Gregorio


%chk= run.chk
%mem=2GB
# b3lyp/gen  pseudo=read

Title

0 1
H  x1 y1 z1
H  x2 y2 z2
O x3 y3 z3
.....

H 0
6-31g*
****

O 0    # Basis set description for O, taken from Stuttgart web page
S 3 1.00
5.3952446 -0.2029030
1.8714971 0.2242250
0.6443150 0.6167740
S 1 1.00
0.2287780 1.0
P 3 1.00
15.2340956 0.0505220
3.5910053 0.2414260
1.0033684 0.5048260
P 1 1.00
0.2702080 1.0
******

O 0   # Pseudopotential description, also taken from Stuttgar web page
ECP2SDF 3 2
F-Komponente
1
2 1.000000 0.000000
S-F
1
2 12.968600 73.608600
P-F
1
2 15.243000 -3.917200
D-F
1
2 9.617200 -0.655900





El 18/01/2013 14:20, Sergio Manzetti sergio.manzetti*gmx.com escribió:
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/c
cl/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

<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-=
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Subscribe/Unsubscribe:=20=20=20

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		</div>=20
	</div>=20
</blockquote>=20
<p style=3D"margin:0px; padding:0px;" >=20
	=C2=A0</p>=20
</span></span>



-- 
Gregorio García Moreno, PhD
Modélisation des Systèmes Complexes
LECIME UMR 7575, ENSCP Chimie Paristech
11, rue Pierre et Marie Curie - 75231 Paris Cedex 05
--------------030007020301000004010606--