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14 lines
1005 B
Plaintext
14 lines
1005 B
Plaintext
# Molecule : Water
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# Comment :
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# code :
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# method : CCSD(T)(a)*,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#1,2
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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_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.60 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.96 _ _ false
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