From owner-chemistry@ccl.net Fri Feb  3 10:42:01 2006
From: "Nuno A.G. Bandeira nuno.bandeira!A!ist.utl.pt" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL: Polarization functions Ag atom
Message-Id: <-30771-060203100140-9813-frxas/4RFX6MuFTYTaVqVA[*]server.ccl.net>
X-Original-From: "Nuno A.G. Bandeira" <nuno.bandeira:_:ist.utl.pt>


Sent to CCL by: "Nuno A.G. Bandeira" [nuno.bandeira-*-ist.utl.pt]
Anastasios Papadopoulos anastp.:.chem.auth.gr wrote:

> Sent to CCL by: Anastasios Papadopoulos [anastp : chem.auth.gr]
> Hi CCL subsscribers.
>
> I run Ag,Cu clusters using BP86 method and LANL2DZ basis set, in Gausssian 03W
> B-02 package.In addition, I added extrabasis in Cu atom (6-31G(3d)).Moreover, I
> want to add an extra f polarization function in Ag atom.Could someone inform
> me,which coefficients and exponennts exist for f function or where I can find
> polarization functions for Ag atom?


f exp.= 1.611 coef. =1

Ehlers et al Chem. Phys. Lett. 1993,208(1,2),111


-- 
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student ()  IST,Lisbon
--