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20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Butadiene
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# Comment :
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# code :
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# method : SCS-CC2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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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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1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false
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1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.41 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.74 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.88 _ _ false
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1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.74 _ _ false
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1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.51 _ _ false
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1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false
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1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.38 _ _ false
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