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14 lines
635 B
Plaintext
14 lines
635 B
Plaintext
# 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 : CCSDTQ,aug-cc-pVTZ
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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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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A_2 6.18
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1 1 A_1 1 1 B_1 6.24
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1 1 A_1 3 1 A_2 5.81
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1 1 A_1 3 1 B_1 5.88 |