[molpro-user] unrealistic calculation of iondine ECP?

[Jeong Sik Lim]

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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