CCL: Polarization functions Ag atom
- From: "Nuno A.G. Bandeira"
<nuno.bandeira:_:ist.utl.pt>
- Subject: CCL: Polarization functions Ag atom
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
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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
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