[molpro-user] Density fitting basis sets

[Grant Hill]

Hi Brent,

The JK-fit basis sets are typically those of Weigend - see PCCP 4  
(2002) 4285. CC-type JK-fit basis sets do not yet exist for TMs, you  
could specify some sort of fitting basis for them in the usual way  
within a basis block e.g.

set,hffitting
default,avtz/jkfit
s,TM,9.0,4.0,3.0
c,1.3,0.6758,0.45364,0.7465745
p,TM...

Although the results may need some verification...

Hope this helps,

Grant


On 2 May 2008, at 14:01, Gregersen, Brent wrote:
> Is there a referece describing how the JKFIT basis sets were
> constructed?
>
> Also, there dosent appear to be any JKFIT basis sets defined for  
> alkali,
> alkaline or transition metals or nobel gases. Is it possible to run
> df-hf calculations on mixed systems that may contain these elements  
> (by
> using a non-JKFIT basis for them), and if so, how can that be
> accomplished?
>
> Thanks,
> Brent
>
>