Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and Kr

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Materials Science

Background:

• Density functional theory (DFT) is a widely used method for electronic structure calculations.
• Basis sets are crucial for the accuracy of DFT calculations, but errors can arise from basis set incompleteness.
• Previous basis sets may not be optimally suited for all elements or all types of calculations.

Purpose of the Study:

• To develop and propose new polarization consistent basis sets for elements K, Ca, Ga, Ge, As, Se, Br, and Kr.
• To optimize these basis sets specifically for density functional calculations.
• To evaluate the performance of the new basis sets for molecular properties.

Main Methods:

• Basis set composition (number of primitive functions and contraction) was determined through energetic analyses of atoms and molecules.
• The optimization followed established methodologies for basis set development.
• Performance was assessed by comparing atomization energies and dipole moments against other widely used basis sets.

Main Results:

• The proposed basis sets demonstrate improved performance for the targeted elements (K-Kr).
• Systematic reduction of basis set errors was observed in calculations of atomization energies and dipole moments.
• The new basis sets generally outperform existing widely used basis sets in these benchmarks.

Conclusions:

• The developed polarization consistent basis sets offer a more accurate and reliable option for DFT calculations involving K-Kr.
• These basis sets contribute to reducing computational errors, leading to more dependable predictions of molecular properties.
• The findings suggest a path towards more accurate and efficient electronic structure calculations in computational chemistry.