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

[Andy May]

Limin,

The reason is that the basis set does not exist for He, you can find the 
list of available basis sets in Molpro for each atom using:

http://www.molpro.net/info/basis.php

Best wishes,

Andy

On 06/06/13 09:46, zhenglimin 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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