Polarization consistent basis sets. VIII. The transition metals Sc-Zn.

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Materials Science

Background:

• Accurate electronic structure calculations are crucial for understanding chemical phenomena.
• Basis sets are fundamental to the accuracy of quantum chemical methods, particularly density functional theory (DFT).
• Existing basis sets may exhibit significant errors for transition metal systems, limiting predictive power.

Purpose of the Study:

• To develop and propose novel polarization consistent basis sets tailored for transition metals (Scandium to Zinc).
• To optimize basis set composition for enhanced performance in density functional calculations.
• To systematically evaluate and reduce basis set errors in molecular property predictions.

Main Methods:

• Basis set composition (primitive functions and contraction) determined through energetic analyses of atomic and molecular systems.
• Optimization guided by established methodologies for basis set development.
• Performance evaluation using atomization energies and dipole moments for molecular systems.

Main Results:

• Proposed polarization consistent basis sets demonstrate improved accuracy for transition metals.
• Systematic reduction in basis set errors observed for atomization energies and dipole moments.
• Performance is comparable to or better than widely used existing basis sets.

Conclusions:

• The new basis sets offer a reliable and accurate tool for DFT calculations involving transition metals.
• These basis sets enable a significant decrease in computational errors, enhancing the predictability of molecular properties.
• The proposed basis sets represent a valuable advancement for computational studies in chemistry and materials science.