Collect. Czech. Chem. Commun.
1989, 54, 1433-1436
https://doi.org/10.1135/cccc19891433
Calculation of energies of excited states with MNDO CI method
Peter Ertl
Chemistry Institute, Comenius University, 842 15 Bratislava
Abstract
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.
