Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order

Excited state properties are difficult to trace back the common molecular orbital picture when excited wavefunction is a linear combination of two or more Slater determinants. Here, theoretical methodology introduced based on algebraic diagrammatic construction scheme for polarization propagator (ADC(n)) that allows make this connection and eventually derive structure–function relationships. The usefulness approach demonstrated by an analysis transition dipole moments low-lying 1B3u 2B3u states anthracene (1,4,5,8)-tetraazaanthracene.