TURBOMOLE Users Forum
TURBOMOLE Modules => Mpgrad and Rimp2 => Topic started by: tayed on November 30, 2011, 09:03:14 AM
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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.
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Hi,
most likely because of different frozen cores.
Regards,
Arnim