Many quantum chemistry studies are focused on the electronic ground state and excited states of individual atoms and molecules as well as the study of reaction pathways and transition states that occur during chemical reactions. Spectroscopic properties may also be predicted. Typically, such studies assume the electronic wave function is adiabatically parameterized by the nuclear positions (i.e., the Born–Oppenheimer approximation). A wide variety of approaches are used, including semi-empirical methods, density functional theory, Hartree–Fock calculations, quantum Monte Carlo methods, and coupled cluster methods.
Many quantum chemistry studies are focused on the electronic ground state and excited states of individual atoms and molecules as well as the study of reaction pathways and transition states that occur during chemical reactions. Spectroscopic properties may also be predicted Typically, such studies assume the electronic wave function is adiabatically parameterized by the nuclear positions (i.e., the Born–Oppenheimer approximation). A wide variety of approaches are used, including semi-empirical methods, density functional theory, Hartree–Fock calculations, quantum Monte Carlo methods, and coupled clus.ter methods.