Reverse Engineering Atomic Densities for Charge Model 5 (CM5) to Compute Atomic Properties Beyond Charges

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Molecular Modeling

Background:

• Charge Model 5 (CM5) refines Hirshfeld charges for charge-dependent properties.
• CM5 shows broad applicability, robustness, and stability but lacks atomic densities.
• This limitation restricts computing other atomic properties.

Purpose of the Study:

• To develop a novel algorithm for reverse-engineering atomic densities from charges.
• To apply this algorithm to CM5 using the constrained variational Hirshfeld framework.
• To evaluate CM5-consistent atomic properties using reconstructed densities.

Main Methods:

• Developed a novel algorithm to reverse-engineer atomic densities.
• Leveraged the constrained variational Hirshfeld framework.
• Applied the algorithm to CM5 charges.

Main Results:

• Successfully reconstructed atomic densities for CM5.
• Evaluated a range of CM5-consistent atomic properties.
• Demonstrated computational efficiency and broadened CM5 utility.

Conclusions:

• The novel approach enables computation of additional atomic properties.
• Reconstructed densities enhance the CM5 model's capabilities.
• This broadens the scope for molecular interaction analysis.