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

[Attila Bende]

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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National Institute of R&D of Isotopic and Molecular Technology
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Phone:+40-264-584037, ext. 194, Fax: +40-264-420042
e-mail: bende at itim-cj.ro, attlbende at yahoo.co.uk
Web: http://www.itim-cj.ro/~bende/index.html
         http://www.researcherid.com/rid/A-6539-2008
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