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Add diacetylene
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static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat
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static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat
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# Molecule : Diacetylene
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# Comment :
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# code :
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# method : CASPT2(8,8),aug-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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 \Sigma_u^- _ 5.56 _ _ false
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1 1 A_1 1 1 \Delta_u _ 5.80 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.12 _ _ false
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1 1 A_1 1 3 \Delta_u _ 4.89 _ _ false
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static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat
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static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat
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# Molecule : Diacetylene
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# Comment :
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# code :
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# method : CASPT2(8,8),aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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 \Sigma_u^- _ 5.43 _ _ false
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1 1 A_1 1 1 \Delta_u _ 5.68 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.11 _ _ false
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1 1 A_1 1 3 \Delta_u _ 4.81 _ _ false
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static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
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static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
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# Molecule : Diacetylene
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# Comment :
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# code :
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# method : PC-NEVPT2(8,8),aug-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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 \Sigma_u^- _ 5.47 _ _ false
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1 1 A_1 1 1 \Delta_u _ 5.73 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false
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1 1 A_1 1 3 \Delta_u _ 4.86 _ _ false
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static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
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static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
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# Molecule : Diacetylene
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# Comment :
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# code :
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# method : PC-NEVPT2(8,8),aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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 \Sigma_u^- _ 5.33 _ _ false
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1 1 A_1 1 1 \Delta_u _ 5.61 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false
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1 1 A_1 1 3 \Delta_u _ 4.78 _ _ false
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static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
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static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
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# Molecule : Diacetylene
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# Comment :
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# code :
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# method : SC-NEVPT2(8,8),aug-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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 \Sigma_u^- _ 5.53 _ _ false
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1 1 A_1 1 1 \Delta_u _ 5.78 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.14 _ _ false
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1 1 A_1 1 3 \Delta_u _ 4.90 _ _ false
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static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat
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static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat
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@ -0,0 +1,14 @@
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# Molecule : Diacetylene
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# Comment :
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# code :
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# method : SC-NEVPT2(8,8),aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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 \Sigma_u^- _ 5.39 _ _ false
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1 1 A_1 1 1 \Delta_u _ 5.67 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.13 _ _ false
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1 1 A_1 1 3 \Delta_u _ 4.82 _ _ false
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