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16 lines
689 B
Plaintext
16 lines
689 B
Plaintext
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# Molecule : Acetylene
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# Comment : Absorption energies of the acetylene molecule
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# code : MRCC
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# method : CCSDTQ,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 \Sigma_u^- 7.21
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1 1 A_1 1 1 \Delta_u 7.52
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1 1 A_1 1 3 \Sigma_u^+ 5.5
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1 1 A_1 1 3 \Delta_u 6.46
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1 1 A_1 1 3 \Sigma_u^- 7.14
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