Algebraic-diagrammatic construction propagator approach to molecular response properties

A polarization propagator method, referred to as algebraic-diagrammatic construction (ADC), is extended to the treatment of static and dynamic response properties of molecules. The recent intermediate state representation (ISR) concept of the ADC theory, giving direct access to excited states wave functions and properties, allows us to derive simple closed-form expressions for linear and higher response functions. The use of the band-Lanczos algorithm is proposed to evaluate efficiently the resolvent type ADC expressions. The performance of the method is tested in computations of static and dynamic polarizabilities of several small molecules at the second-order (ADC(2)) level of the theory. The ADC(2) results are compared with those of full configuration interaction (FCI), coupled cluster (CC), and SOPPA (second-order polarization propagator approximation) treatments.