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15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Formamide
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# Comment :
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# code : MRCC
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# method : CCSDT-3,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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false
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1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true
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1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true
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1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true
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