Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density...

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Theoretical Chemistry

Background:

• Energy Decomposition Analysis (EDA) is crucial for understanding chemical interactions.
• Existing EDA methods can be computationally expensive or limited in scope.
• Accurate analysis of weak interactions and complex systems remains a challenge.

Purpose of the Study:

• To develop a novel, efficient, and universal EDA strategy based on dispersion-corrected DFT.
• To introduce a specialized variant (sobEDAw) for accurate weak interaction energy decomposition.
• To provide a convenient implementation for theoretical chemists using widely available software.

Main Methods:

• Development of the sobEDA method using dispersion-corrected density functional theory (DFT).
• Introduction of the sobEDAw variant for enhanced weak interaction analysis.
• Implementation via a shell script (sobEDA.sh) integrating Gaussian and Multiwfn.

Main Results:

• sobEDA demonstrates universality, applicable to various systems including weak interactions and open-shell systems.
• sobEDA is computationally efficient, with a cost approximately twice that of standard DFT calculations.
• sobEDAw accurately reproduces dispersion-to-electrostatic energy ratios compared to symmetry-adapted perturbation theory for weak interactions.

Conclusions:

• The proposed sobEDA and sobEDAw methods offer a practical and efficient approach to energy decomposition analysis.
• These methods are validated through various examples, demonstrating their utility in studying diverse chemical systems.
• The convenient implementation facilitates broader adoption by theoretical chemists.