How to Construct Diabatic States for Energy and Charge Transfer with Subsystem Quantum Chemistry─A Tutorial.

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Chemical Physics

Background:

• Fragment-based quantum chemical methods offer computational advantages for studying electron and energy transfer processes.
• These methods provide intrinsic diabatization capabilities and reduced computational costs compared to traditional approaches.
• Existing mixed quantum mechanical-molecular mechanics (QM/MM) procedures can be complex to implement.

Purpose of the Study:

• To illustrate the application of fragment-based quantum chemical methods for energy-transfer processes.
• To demonstrate the utility of these methods for charge-transfer processes.
• To provide a user-friendly tutorial using the Serenipy Python wrapper for the Serenity program.

Main Methods:

• Utilized fragment-based quantum chemical methods.
• Employed the Serenipy Python wrapper for the Serenity quantum chemistry program.
• Conducted illustrative case studies for energy and charge transfer.

Main Results:

• Fragment-based methods were successfully applied to model energy and charge transfer.
• The Serenipy software facilitates easier application of these methods.
• The study highlights the accessibility of fragment-based approaches for broader research communities.

Conclusions:

• Fragment-based quantum chemical methods are powerful and accessible tools for studying transfer processes.
• User-friendly software significantly lowers the barrier to entry for these computational techniques.
• Recommendations are provided to further enhance the accessibility and adoption of these methods.