Hi.

I am using DMol3 and am currently investigating the interactions between donor acceptors.

For example, the discussion of the interaction between compounds A and B.
ΔE = EAB− (EA + EB)
And this ΔE consists of "preparation Energy" and "interaction Energy".
ΔE = ΔEprep + ΔEint
I recognize that the energy calculation up to this point is possible. The problem is from here.


And this ΔEint is calculated by "Energy Decomposition Analysis (EDA)".
ΔEint = ΔEelstat + ΔEpauli + ΔEorb

It seems that it can be disassembled. Each,
ΔEelstat: ”∆Eelstat gives the electrostatic interaction energy between the fragments, which is calculated with a frozen electron density distribution in the geometry of the complex. It can be considered as an estimate of the electrostatic contribution to the binding energy.”
ΔEpauli: "∆Epauli gives the repulsive four-electron interactions between occupied orbitals. In addition, the stabilizing orbital interaction term"
ΔEorb: "∆Eorb is calculated in the final step of the analysis when the Kohn-Sham orbitals relax to their optimal form"
It means that.
DMol3 does quantum mechanics calculations, so I think it is theoretically possible, but I don't know how to do it....

How can I find the three types of energy required by this EDA with DMol3?

*ps.
This link is a paper that is doing EDA. I want to do this with DMol3.​​​​​​​
Papers that carry out EDA. We are comparing whether the bond is covalent or electrostatic.