Mastering Basis Sets in Theoretical Chemistry: Physical Meaning, Types, Applications, and BSSE Correction
Basis Set in Theoretical Chemistry: An Introduction In theoretical chemistry, the concept of a basis set plays a fundamental role in the calculation of molecular properties. A basis set is a collection of functions used to approximate the wavefunction of a molecule. The wavefunction represents the quantum mechanical state of a molecule, and its calculation is the foundation for the prediction of molecular properties such as bond lengths, bond angles, and energies. The choice of basis set significantly affects the accuracy and computational cost of the calculation. Therefore, selecting the most suitable basis set is critical for obtaining reliable and accurate results. We will be looking at... · why we use basis sets. · the physical meaning of basis sets. · why to use STOs and GTOs. · how we use basis sets. · basis set notation. · choosing a basis set · the quality of basis sets. BSSE · methods vs basi