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Fix %T_1 missing on TBE for octatetraene

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Mickaël Véril 2020-11-03 16:36:32 +01:00
parent b535c5dca6
commit d10b6d3b05
1 changed files with 3 additions and 3 deletions
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static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat
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@ -8,6 +8,6 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ true
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 91.5 _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 63.7 _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true