Basis Sets II: Types and Accuracy

This lecture delves into the different types of basis sets used in computational chemistry, such as minimal, double-zeta, and triple-zeta, explaining their significance in mimicking atomic orbitals. It also covers the importance of polarization and diffuse functions in basis sets, along with the challenges like Basis-Set Superposition Error (BSSE) and methods like Counter-Poise correction to mitigate them. The lecture further explores the convergence of bond lengths for various molecules and the impact of basis set incompleteness on computational accuracy.