[molpro-user] explicit fitting basis problem with -f12 methods

[Hans-Joachim Werner]

Yes, of course you can define fitting and ri basis sets in a basis  
block, e.g.,

basis={
default=vtz   !default orbital basis
set,df
s,be,exponents
p,be,exponents
...
set,ri
s,be,exponents
p,be,exponents
...
set,jk
s,be,exponents
p,be,exponents
...
}
hf
ccsd(t)-f12,ri_basis=ri,df_basis=df,df_basis_exch=jk

see section 11 of the users manual!

You could for example try the Turbomole def2 basis sets:
A. Hellweg, C. Haettig, S. Hoefener, W. Klopper: TCA 117, 587(2007)
F. Weigend: J. Comput. Chem. 29, 167 (2007)

http://bases.turbo-forum.com/TURBOMOLE_BASISSET_LIBRARY/tbl.html

H.-J. Werner


-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de




Am 04.12.2009 um 22:56 schrieb Jason Byrd:

> Molpro users,
>
> I am trying to do a proof of concept CCSD(T)-F12 calculation using  
> the VTZ basis sets for the Be atom.  Reading through the mailing  
> list, it seems that I can do this by defining
> ccsd(t)-f12,df_basis=vtz,ri_basis=vtz,df_basis_exch=vtz
> However this does not work!  What I get is this:
>
>  Cannot find default basis VTZ for atom Be
>  Type=FIT
>  Context=JKFIT
>
>  Please specify a default basis or define basis sets for all atoms!
>
> Is it not possible to define a df_basis_exch basis set explicitly?   
> My input is below and attached is my output file:
>
> *** Be ccsd(t)-f12
>
> memory,275,M
>
> basis=vtz
>
> geometry={
>         Be
> }
>
> hf
>
> ccsd(t)-f12,df_basis=avtz,ri_basis=vtz,df_basis_exch=vtz
> ---
>
> Sincerely,
> Jason
> -- 
> Graduate Student
> Department of Physics
> University of Connecticut U-3046
> 2152 Hillside Road
> Storrs, CT 06269-3046
>
> Office: P209
> Tel: 860-486-3484
> Email: byrd at phys.uconn.edu
> <be-cont.out>_______________________________________________
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