New atoms-in-molecules dispersion models for use in ab initio derived force fields

Area of Science:

• Computational chemistry
• Quantum chemistry
• Materials science

Background:

• Bridging the accuracy-efficiency gap in parameterized force field models is crucial.
• Extracting molecule-specific force fields from ab initio data automates this process.
• Deriving localized atomic polarizabilities for dispersion models presents a challenge.

Purpose of the Study:

• To develop modified Tkatchenko-Scheffler dispersion models.
• To improve the accuracy of calculating localized atomic polarizabilities.
• To benchmark new models against established methods and reference data.

Main Methods:

• Developed two modified Tkatchenko-Scheffler models.
• Incorporated static atomic polarizabilities into the model.
• Benchmarked against SAPT2+3 reference data and other dispersion models.

Main Results:

• The modified models show improved performance.
• The inclusion of static polarizabilities enhances accuracy.
• New models offer a more accurate approach to dispersion modeling.

Conclusions:

• Modified Tkatchenko-Scheffler models provide a more accurate method for dispersion calculations.
• The integration of static atomic polarizabilities is key to improved accuracy.
• This work advances automated force field generation from quantum chemical data.