[molpro-user] Problem with simple DFT calculation: Ru atom

[Kirk Peterson]

Dear Anirban,

first I would certainly make sure you are using the identical basis set.  For each program print the ECP and basis set parameters and confirm that you have the same number of functions and definition in each case.  Then double-check that you are getting the same state in each case, i.e., check the orbital occupations.  If this all checks out, perhaps you could include your Molpro and Gaussian input files?

regards,

Kirk


On Aug 31, 2011, at 9:57 AM, anirban mandal wrote:

> 
>  Hi all,
>  
> I have been trying to do some DFT calculations on Ru clusters using Molpro 2010. The problem is, my DFT calculations of just the Ru atom are not matching with Gaussian and Gamess calculations. To make sure that I am using the same functional for all of them, I used BLYP. Still the energy from Molpro is quite different than eneergy from Gaussian and Gamess. I used spin multiplicity=5, lanl2dz basis set and D2h point group for all the calculations. Could anyone please tell me why Molpro is giving such a different number. Thanks guys.
>  
> P.S.: energy from GAMESS/Gaussian03 = -93.70854 a.u.
>         energy from Molpro 2010 = -93.72300 a.u.
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