[molpro-user] Problem with simple DFT calculation: Ru atom
anirbanmandal2002 at yahoo.co.in
Wed Aug 31 17:57:28 BST 2011
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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