Computational Chemistry Using Modern Electronic Structure Methods.

TLDR: In this article, a concise introduction to modern quantum chemical methods for molecular modeling and the calculation of molecular properties is provided, which include treatment of electron correlation, leading to calculations of molecular geometries and spectroscopic properties that are very close to experimental data.

Abstract: In this article we provide a concise introduction to modern quantum chemical methods for molecular modeling and the calculation of molecular properties. We show that ab initio methods, which include treatment of electron correlation, lead to calculations of molecular geometries and spectroscopic properties that are very close to experimental data. The required input for an electronic structure calculation is discussed in detail, in particular how atomic orbitals may be represented by Gaussian basis functions and how the molecular geometry can be represented by the Z-matrix method. The results of some calculations on simple molecules are presented, enabling a comparison to be made between three popular methods, with various basis sets, and experimental data.