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Fix QUEST#5 symmetry
This commit is contained in:
parent
196080802d
commit
62a48fab0f
@ -8,22 +8,22 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
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1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
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1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false
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1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
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1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
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1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
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1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ false
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1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
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1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
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1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false
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1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ false
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1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ false
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1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false
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1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false
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1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false
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1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false
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1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false
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1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false
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1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false
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1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false
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1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false
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1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ false
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@ -8,21 +8,21 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
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1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
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1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
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1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
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1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
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1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
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1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false
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1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
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1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false
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1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
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1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false
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1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false
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1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false
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1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false
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1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false
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1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false
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1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ false
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1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ false
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1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false
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1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false
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1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false
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1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ false
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@ -8,21 +8,21 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
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1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
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1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false
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1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
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1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false
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1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false
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1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false
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1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
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1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
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1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
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1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false
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1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false
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1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false
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1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ false
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1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ false
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1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.71 _ _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.71 _ _ false
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1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ false
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1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ false
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1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ false
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1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ false
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1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false
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1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false
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@ -8,22 +8,22 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
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1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
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1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
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1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
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1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
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1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
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1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false
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1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
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1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false
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1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false
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1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ false
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1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ false
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1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false
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1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ false
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1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ false
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1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false
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1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false
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1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false
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1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false
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1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false
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1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false
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1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ false
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@ -8,14 +8,14 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
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1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
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1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
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1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
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1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
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1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
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1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false
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1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
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1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false
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1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.62 _ _ false
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1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.62 _ _ false
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1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false
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1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false
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1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.58 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.58 _ _ false
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1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false
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1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false
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1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.57 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.57 _ _ false
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1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.72 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.72 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false
|
||||||
1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false
|
||||||
1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false
|
||||||
1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false
|
||||||
1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false
|
||||||
1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ false
|
||||||
|
@ -8,14 +8,14 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false
|
||||||
1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
|
||||||
|
@ -8,22 +8,22 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false
|
||||||
1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false
|
||||||
1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false
|
||||||
1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false
|
||||||
1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
|
||||||
1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false
|
||||||
1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false
|
||||||
|
@ -8,22 +8,22 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false
|
||||||
1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false
|
||||||
1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false
|
||||||
1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false
|
||||||
1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false
|
||||||
1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false
|
||||||
1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false
|
||||||
|
@ -8,22 +8,22 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false
|
||||||
1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false
|
||||||
1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false
|
||||||
1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ false
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false
|
||||||
1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false
|
||||||
1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false
|
||||||
1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false
|
||||||
|
@ -8,17 +8,17 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false
|
||||||
1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 _ _ false
|
||||||
1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false
|
||||||
1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 _ _ false
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 _ _ false
|
||||||
1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false
|
||||||
|
@ -8,16 +8,16 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
|
||||||
|
@ -8,16 +8,16 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
||||||
|
@ -8,16 +8,16 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false
|
||||||
|
@ -8,16 +8,16 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
|
||||||
|
@ -8,17 +8,17 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.03 85.3 _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.03 85.3 _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 84.1 _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 84.1 _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.01 76.2 _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 76.2 _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 74.8 _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 74.8 _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 86.6 _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 86.6 _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.0 _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.0 _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 95.6 _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 95.6 _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.7 _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.7 _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.9 _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.9 _ false
|
||||||
|
@ -8,13 +8,13 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};double) 6.85 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};double) 6.85 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
|
||||||
|
@ -8,16 +8,16 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.50 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.50 _ _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.32 _ _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.32 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false
|
||||||
|
@ -8,12 +8,12 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
||||||
|
@ -8,16 +8,16 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.31 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.31 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.17 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.17 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false
|
||||||
|
@ -8,16 +8,16 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.60 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.60 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false
|
||||||
|
@ -8,16 +8,16 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.46 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.46 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.86 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.86 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
|
||||||
|
@ -8,16 +8,16 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
||||||
|
@ -8,16 +8,16 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false
|
||||||
|
@ -8,16 +8,16 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.48 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.48 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.77 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.77 _ _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.47 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.47 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
|
||||||
|
@ -8,11 +8,11 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
|
||||||
|
@ -8,17 +8,17 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.96 84.1 _ false
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.96 84.1 _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};double) 4.57 0.0 _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};double) 4.57 0.0 _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 false
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 false
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 5.95 76.2 _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.95 76.2 _ false
|
||||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.35 74.8 _ false
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.35 74.8 _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.38 83.5 _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.38 83.5 _ false
|
||||||
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 7.22 86.6 _ false
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.22 86.6 _ false
|
||||||
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 2.58 96.0 _ false
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.58 96.0 _ false
|
||||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.72 95.6 _ false
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.72 95.6 _ false
|
||||||
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 97.7 _ false
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 97.7 _ false
|
||||||
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 97.9 _ false
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 97.9 _ false
|
||||||
|
@ -8,23 +8,23 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false
|
||||||
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false
|
||||||
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
|
||||||
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false
|
||||||
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false
|
||||||
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false
|
||||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false
|
||||||
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false
|
||||||
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
|
||||||
|
@ -8,22 +8,22 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
|
@ -8,22 +8,22 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
|
||||||
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ false
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ false
|
||||||
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false
|
||||||
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false
|
||||||
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
|
||||||
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false
|
||||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false
|
||||||
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false
|
||||||
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false
|
||||||
|
@ -8,23 +8,23 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false
|
||||||
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false
|
||||||
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
|
||||||
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false
|
||||||
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false
|
||||||
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false
|
||||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false
|
||||||
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false
|
||||||
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
|
||||||
|
@ -8,23 +8,23 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 85.8 _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 85.8 _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.3 _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.3 _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 92.7 _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 92.7 _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 84.7 _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 84.7 _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.02 92.5 _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.02 92.5 _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.01 91.9 _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.01 91.9 _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.2 _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.2 _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 87.5 _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 87.5 _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 71.5 _ false
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 71.5 _ false
|
||||||
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false
|
||||||
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false
|
||||||
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false
|
||||||
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false
|
||||||
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false
|
||||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false
|
||||||
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false
|
||||||
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false
|
||||||
|
@ -8,15 +8,15 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
|
||||||
|
@ -8,23 +8,23 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.55 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.55 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.33 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.33 _ _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.34 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.34 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.29 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.29 _ _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.39 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.39 _ _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.57 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.57 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false
|
||||||
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false
|
||||||
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false
|
||||||
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false
|
||||||
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
||||||
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
|
||||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false
|
||||||
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false
|
||||||
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false
|
||||||
|
@ -8,15 +8,15 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false
|
||||||
|
@ -8,23 +8,23 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false
|
||||||
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false
|
||||||
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ false
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ false
|
||||||
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false
|
||||||
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false
|
||||||
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false
|
||||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false
|
||||||
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
|
||||||
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false
|
||||||
|
@ -8,23 +8,23 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.58 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.58 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false
|
||||||
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false
|
||||||
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
|
||||||
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false
|
||||||
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false
|
||||||
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
||||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false
|
||||||
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false
|
||||||
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false
|
||||||
|
@ -8,23 +8,23 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.39 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.39 _ _ false
|
||||||
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false
|
||||||
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
|
||||||
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false
|
||||||
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false
|
||||||
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false
|
||||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
|
||||||
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false
|
||||||
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false
|
||||||
|
@ -8,23 +8,23 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false
|
||||||
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false
|
||||||
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false
|
||||||
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false
|
||||||
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false
|
||||||
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false
|
||||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false
|
||||||
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false
|
||||||
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false
|
||||||
|
@ -8,23 +8,23 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.47 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.47 _ _ false
|
||||||
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false
|
||||||
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false
|
||||||
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false
|
||||||
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false
|
||||||
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false
|
||||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false
|
||||||
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||||
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false
|
||||||
|
@ -8,23 +8,23 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false
|
||||||
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false
|
||||||
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false
|
||||||
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false
|
||||||
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false
|
||||||
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false
|
||||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false
|
||||||
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false
|
||||||
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false
|
||||||
|
@ -8,23 +8,23 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 _ false
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 _ false
|
||||||
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 _ false
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 _ false
|
||||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.65 92.7 _ false
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.65 92.7 _ false
|
||||||
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false
|
||||||
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false
|
||||||
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ false
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ false
|
||||||
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 _ false
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 _ false
|
||||||
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false
|
||||||
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false
|
||||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false
|
||||||
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false
|
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false
|
||||||
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false
|
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false
|
||||||
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false
|
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false
|
||||||
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false
|
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false
|
||||||
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false
|
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false
|
||||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false
|
||||||
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false
|
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false
|
||||||
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false
|
||||||
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false
|
||||||
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false
|
||||||
|
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.54 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.54 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false
|
||||||
|
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
|
@ -8,8 +8,8 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false
|
||||||
1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 2.55 _ _ false
|
1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 2.55 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false
|
||||||
|
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.55 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.55 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false
|
||||||
|
@ -8,8 +8,8 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 93.2 0.000 false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 93.2 0.000 false
|
||||||
1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false
|
1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 92.4 0.038 false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 92.4 0.038 false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 99.2 _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 99.2 _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 98.5 _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 98.5 _ false
|
||||||
|
@ -8,6 +8,6 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
|
||||||
1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.51 _ _ false
|
1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.51 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
||||||
|
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
||||||
|
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
||||||
|
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.46 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.46 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
|
||||||
|
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false
|
||||||
|
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.18 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.18 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
|
||||||
|
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
|
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
|
||||||
|
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false
|
||||||
|
@ -8,8 +8,8 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 1.74 93.2 0.000 false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 93.2 0.000 false
|
||||||
1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 4.33 0.3 0.000 false
|
1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 4.33 0.3 0.000 false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.27 92.4 0.038 false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.27 92.4 0.038 false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.5 _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.5 _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 86.4 0.000 false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 86.4 0.000 false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.9 _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.9 _ false
|
||||||
|
@ -8,4 +8,4 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
|
||||||
|
@ -8,4 +8,4 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
|
||||||
|
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 2.11 86.4 0.000 false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.11 86.4 0.000 false
|
||||||
1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 1.91 96.9 _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.91 96.9 _ false
|
||||||
|
Loading…
Reference in New Issue
Block a user