[adf-list]基础设置选择

Marc Raupach. raupach在scm.com
星期五2016年5月27日11:31:50

Dear H. Afrouzi,

Is the "stabilization energy" (in Gaussian) and the "interaction energy" 
(Eint in ADF) the same?

The interaction energy is the energy difference between the unrelaxed 
(promoted) fragments and the molecule. Maybe the "stabilization energy" 
is between relaxed (groundstate) fragments and the molecule?

Furthermore, I suggest to use at least a triple-zeta basis set if one 
wants to discuss energy differences. (especially for postHF methods)

Kind regards,
Marc Raupach

PS: What are the energy differences you have calculated with Gaussian 
and ADF? Or how big is the difference between the energies?

On 26-05-16 10:26, hussein afrouzi wrote:
> Dear ADF users and devellopers
>
> I have claculated my complexs by Gaussian and MP2/aug-cc-pvDZ method and basis set and my energy decomposion by ADF (BP86-D-DZ). The obtained stabilization energy of Gaussian are not silimilar to ADF (Eint). How can I solve the problem?
>
> Best Regards
> H. Afrouzi
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