Collect. Czech. Chem. Commun. 1989, 54, 1433-1436

Calculation of energies of excited states with MNDO CI method

Peter Ertl

Chemistry Institute, Comenius University, 842 15 Bratislava


The energies of the lowest singlet excited states of eighteen molecules have been calculated by the MNDO half-electron method with configuration interaction. The method overall overestimates the stability of excited states, but the actual values depend on the character of the particular chromophore. The best agreement with experiment was obtained for the conjugated systems.