[molpro-user] unrealistic calculation of iondine ECP?

[Hill, John Grant]

Unless I'm missing something you only have the additional diffuse functions (the aug part) of the basis set. You should append the cc-pVTZ-PP basis set definition to the existing exponents.

Hope this helps,

Grant

On 27 Apr 2011, at 09:47, "Jeong Sik Lim" <lim.jeongsik at gmail.com> wrote:

> Dear all,
> 
>  
> 
> Recently, I tried to invoke aug-cc-pvtz-pp for iodine molecule. But calculated bond length (~2.15 angstrom) seems to be far from the known value of 2.7. I took the basis set from Petersen group’s web page. I appreciate somebody to fix my input following.
> 
>  
> 
> ***
> 
> memory,50,m
> 
> file,2,i2_hf.wf;
> 
> gprint,basis,orbital;
> 
> basis={
> 
> !
> 
> ! aug-cc-pVTZ-PP
> 
> !
> 
> ecp,I,28,4,3 ! ECP input
> 
> 1 ;
> 
> 2,1.000000,0.000000 ;
> 
> 3 ;
> 
> 2,40.033376,49.989649 ;
> 
> 2,17.300576,281.006556 ;
> 
> 2,8.851720,61.416739 ;
> 
> 4 ;
> 
> 2,15.720141,67.416239 ;
> 
> 2,15.208222,134.807696 ;
> 
> 2,8.294186,14.566548 ;
> 
> 2,7.753949,28.968422 ;
> 
> 4 ;
> 
> 2,13.817751,35.538756 ;
> 
> 2,13.587805,53.339759 ;
> 
> 2,6.947630,9.716466 ;
> 
> 2,6.960099,14.977500 ;
> 
> 4 ;
> 
> 2,18.522950,-20.176618 ;
> 
> 2,18.251035,-26.088077 ;
> 
> 2,7.557901,-0.220434 ;
> 
> 2,7.597404,-0.221646 ;
> 
> 4 ;
> 
> 2,15.720141,-134.832478 ;
> 
> 2,15.208222,134.807696 ;
> 
> 2,8.294186,-29.133096 ;
> 
> 2,7.753949,28.968422 ;
> 
> 4 ;
> 
> 2,13.817751,-35.538756 ;
> 
> 2,13.587805,35.559839 ;
> 
> 2,6.947630,-9.716466 ;
> 
> 2,6.960099,9.985000 ;
> 
> 4 ;
> 
> 2,18.522950,13.451079 ;
> 
> 2,18.251035,-13.044039 ;
> 
> 2,7.557901,0.146956 ;
> 
> 2,7.597404,-0.110823 ;
> 
>  
> 
> s,I,4.120000E-02; ! Basis set
> 
> c,1.1,1.000000E+00;
> 
>  
> 
> p,I,3.590000E-02;
> 
> c,1.1,1.000000E+00;
> 
>  
> 
> d,I,7.820000E-02;
> 
> c,1.1,1.000000E+00;
> 
>  
> 
> f,I,1.848000E-01;
> 
> c,1.1,1.000000E+00;
> 
>  
> 
> }
> 
> angstrom;
> 
> !
> 
> B1 =            2.7
> 
> !
> 
> geometry={
> 
> I             
> 
>  I                  1            B1
> 
> }
> 
> !
> 
> {rhf;}
> 
> {optg;}
> 
> !
> 
> ---
> 
>  
> 
> Thank you in advance.
> 
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