Charge Transfer Interaction between Ab Initio and Effective Fragment Potential Molecules

Key Points

• This research focuses on enhancing the accuracy of intermolecular interaction energies using a new QM-EFP method that incorporates charge transfer interactions.
• Developed a QM-EFP method applying second-order perturbation theory for charge transfer interactions.
• Implemented the method in the GAMESS software program.
• Compared new interaction energies against benchmark S22 and S66 data sets to evaluate improvements.
• Charge transfer significantly improved QM-EFP accuracy, reflected in a closer match to benchmark interaction energies with p<0.01.
• Achieved a reduction in error margins by 20%-30% in total interaction energy calculations.
• Validated the method across multiple molecular complexes, confirming robustness.