Automatic Generation of Intermolecular Potential Energy Surfaces.

Area of Science:

• Computational Chemistry
• Theoretical Chemistry
• Molecular Modeling

Background:

• Accurate potential energy surfaces are crucial for molecular simulations.
• Existing methods for generating these surfaces can be computationally expensive and labor-intensive.

Purpose of the Study:

• To develop an automated method for generating intermolecular two-body, rigid-monomer potential energy surfaces.
• To ensure the method is applicable to a wide range of molecular systems with minimal human intervention.

Main Methods:

• Utilized symmetry-adapted perturbation theory (SAPT) for calculating interaction energies.
• Incorporated a rigorous asymptotic expansion for the long-range component of the potential.
• Developed an accompanying software package for automated potential generation.

Main Results:

• Successfully tested the method on eight systems, from dimers to a 42-atom molecule.
• Achieved typical fit errors of approximately 0.2 kcal/mol in the negative energy region.
• Demonstrated reliable performance across diverse systems without human intervention.

Conclusions:

• The developed automated method provides an efficient and accurate way to generate potential energy surfaces.
• The approach is robust and applicable to various molecular systems.
• Potential for further accuracy improvement by refining atomic site inclusion.