Tips for quantum chemical computation (Practical)

Abstract

Quantum chemical (QC) calculations are currently being widely used. This article discusses the application of QC calculations such as for energy calculations, geometry optimizations, frequency calculations, property calculations, and excited-state calculations. The practical examples given in this article will help with the choice of QC method, which users must decide on and which should be based on the trade-off between the accuracy and the computational cost. The software packages of a QC solver and a graphical user interface (GUI) are also introduced.