Actual Potentials of Theoretical Chemistry: What Can Be Obtained

Abstract

Theoretical calculations of molecules based on quantum chemistry can afford the electronic structures of those. The electronic structure of any molecule or supermolecule based on its wavefunction is the most fundamental and important one, since that gives us the starting point of further analyses of the electronic properties , optical properties, magnetic properties, and other fundamental properties of the molecule concerned. In this chapter, several actual examples of those are to be first described prior to the detailed explanation of complicated calculation methods exhibited in Chap. 3. This plan would be useful to directly have an idea of what kind of information on molecules can actually be obtained by theoretical calculations and how they should be further expanded in each subsection.