About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment
Segre de Giambiagi, M.
MetadataShow full item record
The original C N D O /2 m ethod is adapted to the open shell case in order to calcúlate the first singlet-triplet electronic transition. The m olecular wave functions are optim ized, m inim izingthefundam ental and excited state energies.
- ARTÍCULOS