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Update QUEST#5 data from Denis XLSX

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Mickaël Véril 2020-09-10 16:07:35 +02:00
parent 3630dd8ec9
commit 85d8ee87c0
57 changed files with 636 additions and 235 deletions
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36
static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.62 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.05 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ true
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ true
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ true
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3,15 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,25 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4,36 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,62 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5,02 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5,43 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5,41 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5,58 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,82 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6,05 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2,82 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,57 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,71 _ _ true
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3,75 _ _ true
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,38 _ _ true
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,74 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,71 _ _ true
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4,88 _ _ true

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static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Aza-naphthalene
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.11 88.5 _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 n.d. false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.53 87.3 _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.86 84.1 _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.13 82.6 n.d. true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 88.5 0.028 true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 85.3 _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.89 84.8 _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 90.5 _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 96.5 _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.77 97.1 _ true
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 48.0 _ true
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.61 95.3 _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 96.6 _ true
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 96.6 _ true

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static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat Normal file
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# Molecule : Aza-naphthalene
# Comment :
# code :
# method : SCS-CC2,aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.35 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.59 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ true
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ true
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ true
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ true

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static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat Normal file
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# Molecule : Aza-naphthalene
# Comment :
# code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.91 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.93 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.76 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.87 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.96 _ _ true
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ true
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ true
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.10 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ true
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ true

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static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat Normal file
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# Molecule : Aza-naphthalene
# Comment :
# code :
# method : SOS-CC2,aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.38 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.87 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.77 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.76 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.11 _ _ true
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ true
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.08 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ true
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ true

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static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat
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@ -8,17 +8,22 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 _ _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 88.5 _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 n.d. false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 87.3 _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 84.1 _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 82.6 n.d. true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 88.5 0.028 true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 85.3 _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 84.8 _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.50 90.5 _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 96.5 _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.77 97.1 _ true
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 48.0 _ true
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.61 95.3 _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 96.6 _ true
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 96.6 _ true

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static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.98 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.16 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.53 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.70 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2,82 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2,98 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4,51 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5,44 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5,58 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5,62 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6,17 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6,26 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7,16 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2,53 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2,70 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,05 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3,35 _ _ false

12
static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1,59 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2,51 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4,70 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1,32 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1,76 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2,37 _ _ false

12
static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2,86 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3,46 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6,46 _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2,17 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2,53 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4,08 _ _ false

18
static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat Normal file
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# Molecule : Diazirine
# Comment :
# code :
# method : ADC(2),aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.47 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.33 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.77 _ _ true

18
static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,18 @@
# Molecule : Diazirine
# Comment :
# code :
# method : ADC(2.5),aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4,02 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7,24 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7,34 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7,92 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3,38 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4,99 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6,04 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6,73 _ _ true

18
static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,18 @@
# Molecule : Diazirine
# Comment :
# code :
# method : ADC(3),aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.00 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.20 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.68 _ _ true

18
static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,18 @@
# Molecule : Diazirine
# Comment :
# code :
# method : CC2,aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.2 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.45 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.81 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.75 _ _ true

18
static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,18 @@
# Molecule : Diazirine
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.11 92.5 0.002 true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.31 90.9 _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.45 93.5 0.000 true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.04 93.8 0.132 false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.51 98.2 _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 98.8 _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.13 98.3 _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.83 98.4 _ true

14
static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,14 @@
# Molecule : Diazirine
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.32 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false

18
static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,18 @@
# Molecule : Diazirine
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.67 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.61 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.96 _ _ true

14
static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,14 @@
# Molecule : Diazirine
# Comment :
# code :
# method : CCSDR(3),aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.33 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.47 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false

18
static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,18 @@
# Molecule : Diazirine
# Comment :
# code :
# method : CCSD,aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.55 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.11 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ true

18
static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,18 @@
# Molecule : Diazirine
# Comment :
# code :
# method : CIS(D),aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.74 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.94 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.97 _ _ true

18
static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,18 @@
# Molecule : Diazirine
# Comment :
# code :
# method : SCS-CC2,aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.51 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.89 _ _ true

18
static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,18 @@
# Molecule : Diazirine
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.07 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.85 _ _ true

18
static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,18 @@
# Molecule : Diazirine
# Comment :
# code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.58 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.72 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.99 _ _ true

18
static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,18 @@
# Molecule : Diazirine
# Comment :
# code :
# method : SOS-CC2,aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.56 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.63 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.14 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.95 _ _ true

18
static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,18 @@
# Molecule : Diazirine
# Comment :
# code :
# method : STEOM-CCSD,aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.01 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.48 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.06 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.7 _ _ true

18
static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat Normal file
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@ -0,0 +1,18 @@
# Molecule : Diazirine
# Comment :
# code :
# method : TBE,aug-cc-pVTZ
# geom :
# article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) _ 92.5 0.002 false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) _ 90.9 _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) _ 93.5 0.000 false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 93.8 0.132 false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.49 98.2 _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 98.8 _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.12 98.3 _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) _ 98.4 _ false

4
static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat
View File

@ -12,5 +12,5 @@
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.77 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false

12
static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.66 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5,14 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,60 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5,66 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5,81 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2,65 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4,26 _ _ false

4
static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat
View File

@ -12,5 +12,5 @@
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.55 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false

4
static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat
View File

@ -12,5 +12,5 @@
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false

4
static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat
View File

@ -12,5 +12,5 @@
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.78 93.6 0.009 false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.86 93.5 _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false

4
static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -12,5 +12,5 @@
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false

4
static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat
View File

@ -12,5 +12,5 @@
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.85 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.68 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.68 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false

4
static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -12,5 +12,5 @@
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false

4
static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -12,5 +12,5 @@
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.88 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.05 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false

4
static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -12,5 +12,5 @@
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.86 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.86 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false

4
static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -12,5 +12,5 @@
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false

4
static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -12,5 +12,5 @@
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false

4
static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -10,5 +10,5 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.90 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.01 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.53 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.53 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false

4
static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat
View File

@ -12,5 +12,5 @@
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 65.3 _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.79 93.6 0.009 false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 93.5 _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false

18
static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) #NOM ? _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3,81 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4,55 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4,85 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6,16 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7,26 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3,39 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3,82 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4,22 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4,29 _ _ false

16
static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat
View File

@ -20,11 +20,11 @@
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ true
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ true
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ true
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true

38
static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,22 +8,22 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,33 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,79 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5,56 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5,85 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,88 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5,98 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5,95 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6,08 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6,26 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6,35 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6,46 _ _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,12 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,11 _ _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4,43 _ _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,62 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,82 _ _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,46 _ _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6,15 _ _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6,37 _ _ true

16
static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat
View File

@ -19,11 +19,11 @@
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.19 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ true
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ true
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ true
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ true
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true

16
static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat
View File

@ -20,11 +20,11 @@
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ true
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ true
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ true
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true

28
static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat
View File

@ -8,23 +8,23 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 85.8 _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 90.3 _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 85.8 n.d false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 90.3 n.d false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.63 92.7 _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 84.7 _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.04 92.8 _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.5 _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.32 91.9 _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 90.2 _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 n.d true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.32 91.9 n.d false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 90.2 n.d false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 87.5 _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ true
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ true
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false

16
static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -20,11 +20,11 @@
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ true
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ true
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ true

16
static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat
View File

@ -20,11 +20,11 @@
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.41 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ true
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ true
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ true
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ true
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ true

16
static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -20,11 +20,11 @@
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.35 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ true
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ true

16
static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -20,11 +20,11 @@
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ true
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ true
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ true
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true

16
static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -20,11 +20,11 @@
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ true
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ true
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ true
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true

16
static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -20,11 +20,11 @@
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ true
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ true
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true

16
static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -20,11 +20,11 @@
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.49 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ true
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ true
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true

28
static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat
View File

@ -8,23 +8,23 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 n.d false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 n.d false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.65 92.7 _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.8 _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 n.d true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 n.d false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 n.d false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true
1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ true
1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ true
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false

8
static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1,59 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6,08 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0,69 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5,27 _ _ false

4
static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4,74 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3,37 _ _ false

4
static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3,54 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2,40 _ _ false

4
static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2,06 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1,81 _ _ false