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24 lines
2.4 KiB
Plaintext
24 lines
2.4 KiB
Plaintext
# Molecule : Formaldehyde
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# Comment :
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# code : MRCC
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# method : ADC(2.5),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#1,0
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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_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.47 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.92 _ _ false
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1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.82 _ _ false
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1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.93 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.36 _ _ false
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