Solved - Additional basis function

[Daniel Svozil]

Hi again,

thanks a lot for all the answers, all the people took the same approach
with the dummy card.

Now I am getting almost the same energy from Molpro (-1.08327435 H) as
from Gaussian (-1.0816352 H). I just wonder where does the small
difference (0.00163915 H) come from? Is it from some numerical resons? I
am asking because when calculating neutral H2/UHF, both Molpro and
Gaussian yield the same results.

Dan

> Hi Daniel,
> 
> maybe you want to try this modification of your input:
> 
> ***,Here is the simplified Molpro input:
> 
> print,basis,orbital;
> 
> geomtyp=xyz
> geometry={
> 3
> H2
> H1       0.000000000    0.000000000   -0.500000000
> H2       0.000000000    0.000000000    0.500000000
> He       0.500000000    0.000000000    0.000000000
> }
> 
> basis
> DEFAULT=6-31G
> S,He,0.7,0.07,0.007;
> P,He,0.7,0.07,0.007;
> end
> 
> dummy,He;
> 
> uhf;
> wf,3,1,1;
> 
> 
> have fun,
> 
>   Andreas
> 
> -- 
>    Dr. Andreas Nicklass               Nicklass at TheoChem.Uni-Stuttgart.de
>    Universitaet Stuttgart
>    Institut fuer Theoretische Chemie             phone: +49-711-685-4403
>    70550 Stuttgart, Germany                      fax:   +49-711-685-4442

-- 
Daniel Svozil, PhD
Institute of Organic Chemistry and Biochemistry
and Center for Complex Molecular Systems and Biomolecules
http://www.molecular.cz/
Czech Republic

phone: +420-2-20 183 263