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16 lines
733 B
Plaintext
16 lines
733 B
Plaintext
# Molecule : Water
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# Comment : Absorption energies of the water molecule
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# code : MRCC
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# method : CCSDT,aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 B_1 7.64
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1 1 A_1 1 1 A_2 9.41
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1 1 A_1 1 2 A_1 9.98
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1 1 A_1 1 3 B_1 7.26
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1 1 A_1 3 1 A_2 9.25
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1 1 A_1 3 1 A_1 9.54 |