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15 lines
637 B
Plaintext
15 lines
637 B
Plaintext
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule
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# code : MRCC
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# method : CCSDTQP,aug-cc-pVDZ
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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 A_2 6.29
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1 1 A_1 1 1 B_1 6.10
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1 1 A_1 3 1 A_2 5.90
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1 1 A_1 3 1 B_1 5.75
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