Partial Charges

Partial charge in theoretical chemistry usually refers to atomic charge, which reflects net charge carried by an atom in a chemical system and is closely related to many properties of atoms. The partial charge has important theoretical significance and has very wide applications in the field of computational chemistry. In this chapter, the basic concept of partial charge will be described, and well-known partial charge calculation methods will be reviewed. This chapter also compares partial charges calculated by different methods for typical molecules, so that readers can quickly understand their similarities and differences. Computer codes for evaluating popular partial charges will also be mentioned. Finally, we give suggestions on the selection of partial charges in practical research.