[molpro-user] Molpro-user Digest, Vol 75, Issue 3

[John Montgomery]

Jason,

Try using bvp86 in the Gaussian calculation, you should then get 
agreement with Molpro.

John
> Dear All,
>
> I am trying to determine what is the difference between P86 in Molpro
> and Gaussian09.  On a simple Ne atom in the 6-31g basis for B88 ONLY I
> have,
>
> Molpro:       -128.496410793009
> Gassian09: -128.496410693
>
> Therefore B88 is the same.  But, for BP86 in both codes I get
>
> Molpro:         -128.894112927843
> Gaussian09: -128.887877179
>
> Anyone know why?
>
> Thanks,
> Jason

-- 
John A. Montgomery, Jr., Ph.D
Research Professor
Department of Physics, U-3046
University of Connecticut
2152 Hillside Road
Storrs, CT 06269-3046