Dear Researchers,
Within the supermolecular approach, counterpoise-corrected interaction energy (not binding energy) for a simple complexation A+B--->AB is defined as:
CP-delta_E=E(complex)-E(monomer 1)-E(monomer 2) in which monomer`s geometries are taken from fully optimized geometry of complex. So, deformation energy is excluded. On the other hand, within IQA approach, total energy of a given molecular system is decomposed as E_int_total= sum(E_self)+ sum (E_int (A,B)) in which E_self indicates intra-atomic energies and E_inter(A,B) represents inter-atomic interaction of any pair atoms. Please let me know how CP-delta_E could be related to E_int_total? Or, accurately, what is the relation between these two equations term-by-term? In addition, please let me know how E_self deformation should be evaluated.
In advance, any kind attention and help is highly appreciated.
Sincerely,
Saeed
Dear Saeed,
Thank you for your question regarding the relationship between the counterpoise-corrected interaction energy and the IQA total energy.
To start with, it's important to note that the two equations are fundamentally different in their scope and methodology. The CP-delta_E equation is used to calculate the interaction energy between two molecules, while the IQA equation calculates the total energy of a given molecular system.
However, we can still draw some connections between the two equations. Specifically, the interatomic interaction energy (E_int (A,B)) term in the IQA equation can be related to the CP-delta_E term in the CP-corrected interaction energy equation. This is because both terms describe the energy associated with the interaction between two atoms or molecules.
Regarding the E_self deformation energy, this term represents the energy required to deform an isolated molecule into its optimized geometry within the larger system. This energy can be calculated by performing a single-point energy calculation on the isolated molecule using the same level of theory and basis set as the optimized geometry calculation.
I hope this answers your question. Let me know if you have any further queries.
Best regards,
Shahbaz
@Shahbaz Ahmad
Dear Shahbaz,
Many thanks for your nice comments.
Sincerely,
Saeed
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