Chapter 4 - Algebraic diagrammatic construction schemes for the simulation of electronic spectroscopies

Abstract

Over the last 20 years, algebraic diagrammatic construction (ADC) schemes have matured to versatile computational tools for studying photochemistry and electronic spectroscopy of molecules with dominant single-reference characteristic. In this chapter, the theoretical background of these methods will be briefly described and the intermediate-state representation (ISR) formalism introduced. The latter gives access to excited, electron-detached, and electron-attached states and their properties. The relation between the different ADC schemes will be discussed, before existing and widely applied variants of ADC are highlighted. Finally, the ADC way of doing computational spectroscopy and photochemistry is introduced.