[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 

Best regards,
> 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
> _______________________________________________
> ADFlist mailing list
> ADFlist at scm.com
> https://lists.scm.com/mailman/listinfo/adflist

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.scm.com/pipermail/adflist/attachments/20210811/ad9aeab7/attachment.html>

More information about the ADFlist mailing list