Author Topic: MP2 calculations  (Read 2971 times)

tayed

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MP2 calculations
« 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.




Arnim

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Re: MP2 calculations
« Reply #1 on: January 07, 2013, 10:38:59 am »
Hi,

most likely because of different frozen cores.

Regards,

Arnim