About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment

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Date
1973Author
Finkelstein, G.
Segre de Giambiagi, M.
Giambiagi, M.
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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.
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