DFTB Parametrization at the Example of Platinum-Implementation, Validation and Practical Considerations.

Area of Science:

• Computational Chemistry
• Materials Science
• Solid State Physics

Background:

• The accurate simulation of platinum-containing systems is crucial for various scientific disciplines.
• Existing computational methods may have limitations in speed or accuracy for complex platinum interactions.

Purpose of the Study:

• To develop and validate a new parameter set for the transition metal platinum within the third-order density-functional tight-binding (DFTB3) method.
• To extend the applicability of DFTB to a wider range of platinum-containing chemical systems.
• To enable rapid and reliable simulations of platinum-based materials and complexes.

Main Methods:

• Parametrization of platinum interactions with s-, p-, and d-block elements for the DFTB3 method.
• Benchmarking against over 1300 platinum-containing structures from the Cambridge Crystallographic Data Centre.
• Validation using MP2/cc-pVTZ optimized reference systems, binuclear platinum(II) complexes, QM/MM molecular dynamics (MD) simulations, and DFTB-based MD simulations of cisplatin in metal-organic frameworks (MOFs).

Main Results:

• A new parameter set for platinum in DFTB3, compatible with the 3ob DFTB3 framework, has been successfully developed.
• The parameters demonstrate robust and consistent description of platinum coordination environments across various validation tests.
• The developed method enables efficient and accurate simulations of diverse platinum-containing systems.

Conclusions:

• The new DFTB3 parameter set for platinum significantly enhances the capability of DFTB for simulating platinum-based systems.
• This work facilitates reproducible research through the provision of example Python scripts for the parametrization workflow.
• The validated parameters pave the way for accelerated discovery and design in fields utilizing platinum chemistry.