Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga-Br).

Area of Science:

• Computational chemistry
• Quantum chemistry
• Materials science

Background:

• Standard correlation consistent basis sets (cc-pVnZ) may not be optimal for density functional approximations.
• Accurate electronic structure calculations are crucial for understanding chemical bonding and properties.

Purpose of the Study:

• To redesign cc-pVnZ basis sets for Ga-Br elements specifically for density functional approximations.
• To improve the efficiency and accuracy of electronic structure calculations for Ga-Br systems.

Main Methods:

• Truncation of higher angular momentum functions in the basis sets.
• Recontraction of basis set coefficients.
• Reoptimization of basis set exponents.

Main Results:

• The redesigned Ga-Br basis sets show improved convergence towards the Kohn-Sham limit.
• Enhanced recovery of correlation energy and increased computational efficiency were observed.
• Key properties like atomic energies, bond lengths, and dissociation energies demonstrated better convergence.

Conclusions:

• The redesigned cc-pVnZ basis sets offer a more efficient and accurate approach for density functional calculations involving Ga-Br elements.
• These optimized basis sets facilitate more reliable predictions of molecular properties in these systems.