Gaussian 03 Online ManualLast update: 2 October 2006 | |

## TDThis method keyword requests an excited state energy calculation using the time-dependent Hartree-Fock or DFT method [109,110,111]. Note that the normalization criteria used is <X+Y|X-Y>=1. Electronic circular dichroism (ECD) analysis is also performed during these calculations [255,256,257,258,259,260]
Energies using Hartree-Fock or a DFT method. Optimizations are available using numerical gradients.
Excitation energies and oscillator strengths: Excited State 1: Singlet-A2 4.1280 eV 300.35 nm f=0.0000 8 -> 9 0.68197 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-B2 6.4912 eV 191.00 nm f=0.0356 8 -> 10 0.70318 Excited State 3: Singlet-A1 7.4378 eV 166.69 nm f=0.0541 8 -> 11 0.70219 The results on each state are summarized, including the spin and spatial symmetry, the excitation energy, the oscillator strength, and (on the second line for each state) the largest coefficients in the CI expansion. The ECD results appear in the output as follows: <0|del|b> * <b|rxdel|0> (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0045 -0.0007 -0.0001 5.6444 2 -0.0040 -0.0004 0.0018 -2.9442 3 -0.0007 -0.0024 0.0043 1.3201 <0|r|b> * <b|rxdel|0> (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.0300 0.0048 0.0007 5.7826 2 0.0193 0.0017 -0.0083 -3.0068 3 0.0034 0.0111 -0.0200 1.3067 |