[ADF-LIST] EDA analysis using MP2

Erik van Lenthe vanlenthe at scm.com
Wed Aug 11 15:29:31 CEST 2021

Dear Pooja,

In ADF the MP2 energy is post-SCF calculated with Hartree-Fock (HF) 
during the SCF.
Most energies in the EDA are HF energies.
The Pauli repulsion, electrostatic interaction, orbital interactions are 
calculated at the HF level.
The (post-SCF) MP2 bond energy is added as a difference between the MP2 
energy of the full complex minus the sum of the MP2 energies of the 
fragments.

Best regards,
Erik
SCM
>
> Dear all,
>
> I performed Energy Decomposition Analysis (EDA) using MP2 level.
>
> I could not able to find suitable literature which helps me to 
> understand how EDA is implemented on ADF using MP2 level.
>
> Kindly advise me of some literature/suggestions so I can understand 
> the obtained output energies.
>
> Thank you
>
> Regards,
>
> Pooja
>
>
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