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

[Zork Zou]

Hi,
The reason is that you performed U-DFT calculation by Gaussian/Gamess and RO-DFT calculation by Molpro. They are two different methods.
Best,Wenli

--- On Wed, 8/31/11, anirban mandal <anirbanmandal2002 at yahoo.co.in> wrote:

From: anirban mandal <anirbanmandal2002 at yahoo.co.in>
Subject: [molpro-user] Problem with simple DFT calculation: Ru atom
To: "Molpro-user at molpro.net" <Molpro-user at molpro.net>
Date: Wednesday, August 31, 2011, 11:57 AM




 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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