[molpro-user] ECP and CCSD(T)-F12

[Kirk Peterson]

Dear Attila,

I think these definitions might actually work in your basis set block, but how did you specify them for your ccsd(t)-F12 calculation?  Something like:

{ccsd(t)-f12,df_basis=df,ri_basis=jk,df_basis_exch=jk}

I'm not sure how well these particular sets will actually perform. F12 basis sets (orbital and auxiliary) for these elements are under active development by Grant Hill and myself and should be available within the next month or two (which I realize doesn't help you all that much right now).

regards,

Kirk


On Sep 18, 2011, at 2:06 AM, Attila Bende wrote:

> Dear Molpro Users,
> 
> I would appreciate if you could help me in correctly defining the
> basis set for iodine atoms. I use the CCSD(T)-F12 method with the
> following basis set:
> 
> basis={
> default=avtz,I=aug-cc-pVTZ-PP
> set,df
> default,def2-atzvpp/mp2fit
> set,jk
> default,def2-atzvpp/jkfit
> }
> 
> but when the program starts to calculate the CCSD(T)-F12 energy I got
> the following error:
> ______________________________________________________________________________
> Basis set JKFIT generated for VTZ, I=AUG-CC-PVTZ-PP. Number of basis
> functions:   1150
> Basis set JKFIT2 generated for VTZ, I=AUG-CC-PVTZ-PP. Number of basis
> functions:   1150
> Cannot find default basis AUG-CC-PVTZ-PP for atom I
> Type=FIT
> Context=MP2FIT
> 
> Please specify a default basis or define basis sets for all atoms!
> ___________________________________________________________________________________
> 
> The ECP basis set can be used with the F12 approximation?
> Any suggestion is highly appreciate.
> 
> Thanks
> Attila
> 
> -- 
> Dr. Bende Attila (PhD)
> Senior Researcher II
> 
> ***********************************************************************
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