Noncovalent Interactions from Models for the Møller-Plesset Adiabatic Connection

Area of Science:

• Computational chemistry
• Quantum chemistry
• Materials science

Background:

• Noncovalent interactions (NCIs) are fundamental to molecular behavior and chemical processes.
• Accurate simulation of NCIs is critical across diverse scientific fields, including drug discovery and materials design.
• Existing computational methods often struggle with the accurate and efficient description of NCIs.

Purpose of the Study:

• To develop accurate and computationally efficient models for simulating noncovalent interactions.
• To improve the description of correlation energy within the Møller-Plesset adiabatic connection framework.
• To create models that accurately capture NCIs without the need for empirical dispersion corrections.

Main Methods:

• Interpolation along the Møller-Plesset adiabatic connection (MP AC).
• Approximation of correlation energy, recovering MP2 at low coupling strengths and known large-coupling behavior.
• Development of models that are size consistent for nondegenerate ground states.

Main Results:

• The proposed models accurately describe NCIs, particularly for π-stacking complexes and the L7 dataset.
• These models exhibit performance comparable to or exceeding state-of-the-art dispersion-corrected functionals.
• The computational cost is similar to double hybrid methods, offering an efficient alternative.

Conclusions:

• Interpolation along the MP AC provides a robust and accurate method for simulating NCIs.
• The developed models offer a cost-effective and accurate alternative to existing methods for NCI calculations.
• These advancements have significant implications for computational chemistry and related disciplines requiring precise NCI modeling.