TURBOMOLE Users Forum

TURBOMOLE Modules => Mpgrad and Rimp2 => Topic started by: tayed on November 30, 2011, 09:03:14 AM

Title: MP2 calculations
Post by: tayed on November 30, 2011, 09:03:14 AM

Hi all,

I 'm trying to do a single point MP2 with turbomole for singlet and triplet states, I have got a difference of energy equal to 70 kJ/mol.
the same calculation at MP2 level with G09 gives me a difference equal to 30 KJ/mol.

Is any body has compare already his result given by both programms,

Thanks in advance for your help.

Title: Re: MP2 calculations
Post by: Arnim on January 07, 2013, 10:38:59 AM

Hi,

most likely because of different frozen cores.

Regards,

Arnim