An Introduction to the Methods of Relativistic Molecular Quantum Mechanics

Molecular electronic structure calculations have assumed increasing importance in a wide range of reseach fields. Applications are used in fields as diverse as molecular electronics and pharmacology, radioastronomy and organic synthesis. The majority of contemporary molecular electronic structure studies are performed within the framework of non-relativistic quantum mechanics, although there has been a recognition of the importance of relativistic effects of molecules, especially in systems containing heavy atoms. This work aims to descibe the main theoretical and computational apparatus for a relativistic quantum chemisty.