[molpro-user] How to define and use df_basis and ri_basis

[Kirk Peterson]

Wei,

you're just missing the definition of one basis set for the CCSD- 
F12a:   df_basis_exch, which by default one generally uses one of the  
jkfit sets of Weigend.

hope that helps,

-Kirk

On Jun 1, 2009, at 3:41 PM, Huang, Wei wrote:

> Hi,
>
> I defined basis set like:
>
>
> basis
>
> !set, orbital_basis_set
>
> …….
>
>
> set, cd_basis_set
>
> ……
>
> set, xc_basis_set
>
> ……
>
> set, mp2_basis_set
>
> ….
>
> End
>
>
> dfit, basis_coul=cd_basis_set, basis_exch=xc_basis_set,  
> basis_mp2=mp2_basis_set
>
> explicit, df_basis=mp2_basis_set, ri_basis=xc_basis_set
>
> hf
>
> ccsd(t)-f12a, NOCHECK, MAXIT=200
>
> HF calculation is normal. CCSD calculation  got the error:
>
>
> All pairs explicitly correlated. Number of r12-pairs:      435
>
>
>  Cannot find default basis USERDEF for atom B
>
>  Type=FIT
>
>  Context=JKFIT
>
>  Please specify a default basis or define basis sets for all atoms!
>
>  GLOBAL ERROR fehler on processor   0
>
> How to define the df_basis and ri_basis in molpro and use it  
> correctly?
>
> Thanks,
>
> Wei
>
>
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