General van der Waals potential for common organic molecules.

Area of Science:

• Computational chemistry
• Molecular modeling
• Physical chemistry

Background:

• Accurate modeling of van der Waals (vdW) interactions is crucial for understanding molecular behavior.
• Existing vdW potentials often lack sufficient accuracy and transferability for diverse organic molecules.
• Symmetry-Adapted Perturbation Theory (SAPT) provides a rigorous framework for calculating intermolecular energies.

Purpose of the Study:

• To develop a new, accurate, and transferable van der Waals potential (vdW2016) for common organic molecules.
• To establish a general set of vdW parameters applicable to a wide range of organic systems.
• To validate the performance of the new potential against established benchmarks.

Main Methods:

• Systematic development of the vdW2016 potential using SAP energy decomposition.
• Selection of the Buf-14-7 function and Cubic-mean/Waldman-Hagler mixing rules based on performance.
• Derivation of vdW parameters from a database of 39 organic molecules and 108 dimers.
• Validation on nucleobase stacking systems and additional organic dimers.

Main Results:

• A new vdW2016 potential was successfully developed for organic molecules.
• The chosen functional forms and mixing rules demonstrated superior performance.
• Parameters were derived and validated, showing good performance on test systems.
• The vdW2016 potential shows promise for improved molecular simulations.

Conclusions:

• The vdW2016 potential represents a significant advancement in modeling vdW interactions for organic molecules.
• This new potential is expected to enhance the accuracy and transferability of future molecular force fields.
• The systematic approach provides a robust foundation for developing improved computational models in chemistry.