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

[Kirk Peterson]

Dear Anirban,

actually at least on the surface it looks like a bug to me in 2010.1.  I get essentially the same value as Gaussian/Gamess with the developer's version but I get your incorrect value with the production one (2010.1).   Perhaps someone involved with the DFT code can comment?

regards,

Kirk

On Aug 31, 2011, at 4:55 PM, anirban mandal wrote:

> Dear Kirk,
>  
> Thank you for your help. I did go through the points you mentioned. Still I am getting very different results for Molpro vs Gamess and Gaussian :( I am sending the input files for molpro and gamess. Please let me know if you come up with the same number. Thanks again.
>  
> Best regards,
>  
> Anirban.
> From: Kirk Peterson <kipeters at wsu.edu>
> To: anirban mandal <anirbanmandal2002 at yahoo.co.in>
> Cc: "Molpro-user at molpro.net" <Molpro-user at molpro.net>
> Sent: Wednesday, 31 August 2011 2:05 PM
> Subject: Re: [molpro-user] Problem with simple DFT calculation: Ru atom
> 
> 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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> 
> 
> 
> <ru.com><ru-gamess.inp>

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