Polarization consistent basis sets. 4: the elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar

Area of Science:

• Computational chemistry
• Quantum chemistry

Background:

• Density functional theory (DFT) relies on accurate basis sets for reliable calculations.
• Existing basis sets may not be consistently optimized across all elements for DFT.

Purpose of the Study:

• To propose new polarization consistent basis sets optimized for DFT.
• To cover a wider range of elements, including He, Li, Be, B, Ne, Na, Mg, Al, and Ar.

Main Methods:

• Basis sets for He, B, Ne, Al, and Ar were assigned based on previously established sets.
• Basis sets for Li, Be, Na, and Mg were determined through energetic analysis and molecular system performance evaluation.

Main Results:

• Polarization consistent basis sets were successfully developed for the target elements.
• The performance of these new basis sets for atomization energies was evaluated.
• Performance was found to be comparable to existing basis sets for other elemental groups.

Conclusions:

• The proposed basis sets offer a consistent and optimized approach for DFT calculations across a broader elemental range.
• These new basis sets are expected to improve the accuracy and reliability of computational chemistry studies involving these elements.