[molpro-user] Cannot find default basis AVTZ for atom He for CCSD(T)-F12 calculation

[Grant Hill]

Dear Limin,

I would try def2-qzvpp/jkfit for df_basis_exch.

I would also think carefully about (T) for such a system.

Best regards,

Grant



On 6 Jun 2013, at 09:46, zhenglimin <zhenglimin at wipm.ac.cn> wrote:

> Dear molpro users,
>  
> I am trying to perform CCSD(T)-F12 calculation for He atom with avtz basis set. However, there is an error in out file. The error is as follows:
>  
> "Cannot find default basis AVTZ for atom He
>  Type=FIT
>  Context=JKFIT
>  Please specify a default basis or define basis sets for all atoms!"
>  -----
>  
> My input file is as follows:
>  
> *** He
>                                                                                 
> memory,300,m
>  
> symmetry,nosym
> angstrom
> geometry={
> He
>  }
>  
> basis=avtz
>  
> hf
> ccsd(t)-f12a,df_basis=avtz/mp2fit,df_basis_exch=avtz/jkfit,ri_basis=avtz/jkfit
> etot=energy
> -----
> Question:
>   What should i do to avoid this error?
>  
> Advance thanks for your help!
>  
> Best wishes!
>  
> -limin
>  
>  
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