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Geometrieoptimierung des 1. angeregten Zustandes von Formaldehyd: Auszug aus dem Output von Gaussian 98:

... Excited State 1: Singlet-A" 4.0422 eV 306.72 nm f=0.0007 8 → 9 0.57240 8 → 13 -0.37352 8 → 17 0.13990 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2: Singlet-A' 8.6019 eV 144.13 nm f=0.0861 6 → 9 0.44325 6 → 13 -0.30997 6 → 17 0.10905 7 → 9 0.35910 7 → 13 -0.19305

Excited State 3: Singlet-A" 9.0705 eV 136.69 nm f=0.0107 8 → 10 0.57953 8 → 11 -0.36572 8 → 19 0.12522 ...