TURBOMOLE Modules > Mpgrad and Rimp2

MP2 calculations

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tayed:
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.

Arnim:
Hi,

most likely because of different frozen cores.

Regards,

Arnim

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