From 466a4eb9455827efb564903c3f779cc652ec8911 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 19 Oct 2020 18:53:39 +0200 Subject: [PATCH 1/5] Add spi (\sigma -> \pi^\star) support for xls format --- tools/lib/formats/default/fromXLSToLaTeXHandler.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/tools/lib/formats/default/fromXLSToLaTeXHandler.py b/tools/lib/formats/default/fromXLSToLaTeXHandler.py index 48db194e..4f0b9a51 100644 --- a/tools/lib/formats/default/fromXLSToLaTeXHandler.py +++ b/tools/lib/formats/default/fromXLSToLaTeXHandler.py @@ -17,6 +17,8 @@ def GetTypeFromAcronym(acronym): return "double" elif "p3p": return r"\pi \rightarrow 3p" + elif acronym=="spi": + return r"\sigma \rightarrow \pi^\star" elif acronym=="non-d": return None else: From f6b222dd98ca1ba517e229e74c4095bd54c129a4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 21 Oct 2020 14:18:21 +0200 Subject: [PATCH 2/5] Fix non-d are Single --- static/js/data.js | 3 +++ 1 file changed, 3 insertions(+) diff --git a/static/js/data.js b/static/js/data.js index 615aedb6..51c37645 100644 --- a/static/js/data.js +++ b/static/js/data.js @@ -202,6 +202,9 @@ class excitationBase { if (this.type.Value == 0) { this.type.Value = excitationTypes.Others.Value; } + else (!(this.type & (excitationTypes.Single.Value | excitationTypes.Double.Value))){ + this.type.Value = excitationTypes.Single + } this.T1 = T1 } } From 6647785d3441a08c42f9335b58e1ea81fb0776c5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 24 Oct 2020 17:29:14 +0200 Subject: [PATCH 3/5] Denis new data --- docs/examples/fromXLSToLaTeX.tex | 218 +++++++++--------- static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/imidazole_CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat | 14 ++ .../abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat | 14 ++ .../abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat | 14 ++ .../data/abs/octatetraene_CC2_aug-cc-pVTZ.dat | 14 ++ .../data/abs/octatetraene_CC3_aug-cc-pVTZ.dat | 13 ++ .../abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat | 12 + .../abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat | 14 ++ .../abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat | 12 + .../abs/octatetraene_CCSD_aug-cc-pVTZ.dat | 14 ++ .../abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat | 14 ++ .../abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat | 14 ++ ...traene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 14 ++ ...tatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 14 ++ .../abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat | 14 ++ .../data/abs/octatetraene_TBE_aug-cc-pVTZ.dat | 13 ++ static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat | 2 +- 22 files changed, 321 insertions(+), 113 deletions(-) create mode 100644 static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat diff --git a/docs/examples/fromXLSToLaTeX.tex b/docs/examples/fromXLSToLaTeX.tex index 117e2dca..716a11c1 100644 --- a/docs/examples/fromXLSToLaTeX.tex +++ b/docs/examples/fromXLSToLaTeX.tex @@ -8,112 +8,116 @@ \initialState[Thioacrolein]{^1A^\prime} \end{dfbOptions} -\begin{tabular} - & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [TBE] & $f$ [TBE] & TBE & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\ - 1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & 88.5 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & 3.11 & 3.55 & 3.52 & 3.35 & 3.31 & 3.05 & 3.24 & 3.15 \\ - 2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 86.5 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & 4.28 & 4.33 & 4.32 & 4.34 & 4.09 & 4.41 & 4.08 & 4.25 \\ - 3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 88.5 & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & 4.34 & 4.67 & 4.65 & 4.55 & 4.44 & 4.36 & 4.35 & 4.36 \\ - 4 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & 87.3 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & 4.53 & 4.91 & 4.88 & 4.74 & 4.65 & 4.46 & 4.78 & 4.62 \\ - 5 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & 84.1 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & 4.86 & 5.40 & 5.38 & 5.20 & 5.14 & 4.87 & 5.16 & 5.02 \\ - 6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 82.6 & & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & 5.13 & 5.93 & 5.87 & 5.59 & 5.64 & 5.11 & 5.75 & 5.43 \\ - 7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 83.1 & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & 5.34 & 5.76 & 5.77 & 5.68 & 5.53 & 5.48 & 5.33 & 5.41 \\ - 8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 88.5 & 0.028 & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & 5.63 & 5.72 & 5.77 & 5.74 & 5.50 & 5.64 & 5.51 & 5.58 \\ - 9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 85.3 & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & 5.81 & 5.88 & 5.85 & 5.88 & 5.64 & 5.96 & 5.67 & 5.82 \\ - 10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 84.8 & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & 5.89 & 6.39 & 6.37 & 6.19 & 6.12 & 5.84 & 6.26 & 6.05 \\ - 11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & 90.5 & & 6.50 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & 6.49 & 6.87 & 6.76 & 6.49 & 6.68 & 6.07 & & \\ - 12 & & 10 & 710 & $^3B_{3g}$   & 3 & V & npi & 96.5 & & 2.82 & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & & & 2.82 & 3.36 & 3.24 & 3.07 & 3.04 & 2.76 & 2.88 & 2.82 \\ - 13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 97.2 & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & & & 3.67 & 3.86 & 3.86 & 3.85 & 3.67 & 3.84 & 3.30 & 3.57 \\ - 14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 97.7 & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & & & 3.75 & 3.96 & 3.97 & 3.97 & 3.80 & 3.97 & 3.44 & 3.71 \\ - 15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & 97.1 & & 3.77 & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & & & 3.77 & 4.12 & 4.11 & 4.00 & 3.92 & 3.79 & 3.71 & 3.75 \\ - 16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 48.0 & & 4.34 & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & & & 4.34 & 4.71 & 4.71 & 4.59 & 4.49 & 4.34 & 4.42 & 4.38 \\ - 17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 95.3 & & 4.61 & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & & & 4.61 & 5.10 & 5.08 & 4.88 & 4.85 & 4.52 & 4.96 & 4.74 \\ - 18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 96.6 & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & & & 4.75 & 4.93 & 4.94 & 4.96 & 4.75 & 4.98 & 4.44 & 4.71 \\ - 19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & 96.6 & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & & & 4.87 & 5.21 & 5.22 & 5.13 & 5.02 & 4.93 & 4.82 & 4.88 \\ - 20 & Benzoquinone & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & 2.92 & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 \\ - 21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & 3.08 & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 \\ - 22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & & & & & & & 6.85 & 6.02 & & & & & & & \\ - 23 & & 8 & 710 & $^1B_{3g}$   & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & 4.62 & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 \\ - 24 & & 8 & 710 & $^1B_{1u}$   & 1 & V & ppi & 88.4 & 0.471 & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 \\ - 25 & & 8 & 710 & $^1B_{3u}$   & 1 & V & npi & 79.8 & 0.001 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & 6.22 & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 \\ - 26 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5.62 \\ - 27 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6.17 \\ - 28 & & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6.26 \\ - 29 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7.16 \\ - 30 & & 8 & 710 & $^3B_{1g}$   & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & 2.64 & 2.78 & & & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2.53 \\ - 31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & 2.81 & 2.94 & & & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2.70 \\ - 32 & & 8 & 710 & $^3B_{1u}$   & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & 2.88 & 3.09 & & & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3.05 \\ - 33 & & 8 & 710 & $^3B_{3g}$   & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & 3.24 & 3.46 & & & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3.35 \\ - 34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & 2.92 & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 \\ - 35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & 0.004 & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & 3.55 & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 \\ - 36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & 0.000 & 5.02 & NEVPT2/AVTZ & N & & & & & & & & & 6.12 & & & & & & 4.37 & \\ - 37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & 0.131 & 6.00 & NEVPT2/AVTZ & N & & & & & & & & & 7.10 & & & & & & 4.59 & \\ - 38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & 0.090 & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & 6.64 \\ - 39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & 2.11 & 2.28 & & & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & 2.17 \\ - 40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & 2.57 & 2.75 & & & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & 2.53 \\ - 41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & 3.95 & 4.13 & & & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & 4.08 \\ - 42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & & & & & & & & 6.05 & & & & & & 4.30 & \\ - 43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & 1.69 & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & 1.59 \\ - 44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & 0.000 & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & 2.76 & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & 2.51 \\ - 45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & 0.000 & 3.16 & NEVPT2/AVTZ & N & & & & & & & & & 4.40 & & & & & & 2.34 & \\ - 46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & 0.378 & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & 4.70 \\ - 47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & 0.003 & 5.43 & NEVPT2/AVTZ & N & & & & & & & & & 5.89 & & & & & & 4.19 & \\ - 48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & 1.47 & 1.47 & & & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & 1.32 \\ - 49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & 1.78 & 1.78 & & & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & 1.76 \\ - 50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & 2.26 & 2.26 & & & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & 2.37 \\ - 51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & & & & & & & & 4.39 & & & & & & 2.35 & \\ - 52 & Diazirine & 3 & 13 & $^1B_1$   & 1 & V & npi & 92.5 & 0.002 & 4.09 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 4.28 & 4.2 & 4.28 & 4.03 & 4.18 & 4.12 & 4.12 & 4.11 & 4.33 & 4.33 & 4.28 & 4.14 & 4.21 & 3.82 & 4.02 \\ - 53 & & 3 & 13 & $^1B_2$   & 1 & V & spi & 90.9 & & & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & 7.74 & 7.45 & 7.52 & 7.01 & 7.39 & 7.33 & 7.32 & 7.31 & 7.58 & 7.56 & 7.52 & 7.39 & 7.47 & 7.00 & 7.24 \\ - 54 & & 3 & 13 & $^1A_2$  & 1 & R & n3s & 93.5 & 0.000 & 7.44 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.94 & 7.26 & 7.67 & 7.48 & 7.55 & 7.47 & 7.46 & 7.45 & 7.72 & 7.63 & 7.51 & 7.58 & 7.33 & 7.34 & 7.34 \\ - 55 & & 3 & 13 & $^1A_1$  & 1 & R & n3p & 93.8 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.91 & 7.81 & 8.22 & 8.06 & 8.11 & 8.05 & 8.05 & 8.04 & 8.22 & 8.14 & 8.03 & 8.07 & 7.87 & 7.97 & 7.92 \\ - 56 & & 3 & 13 & $^3B_1$  & 3 & V & npi & 98.2 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 3.63 & 3.55 & 3.61 & 3.46 & 3.53 & & & 3.51 & 3.76 & 3.77 & 3.70 & 3.60 & 3.55 & 3.20 & 3.38 \\ - 57 & & 3 & 13 & $^3B_2$  & 3 & V & ppi & 98.8 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.55 & 5.33 & 5.29 & 4.78 & 5.03 & & & 5.05 & 5.25 & 5.25 & 5.29 & 5.14 & 5.32 & 4.65 & 4.99 \\ - 58 & & 3 & 13 & $^3A_2$  & 3 & V & npi & 98.3 & & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.44 & 6.28 & 6.28 & 5.89 & 6.17 & & & 6.13 & 6.52 & 6.52 & 6.44 & 6.37 & 6.27 & 5.80 & 6.04 \\ - 59 & & 3 & 13 & $^3A_1$  & 3 & R & n3p & 98.4 & & & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & N & & 6.97 & 6.75 & 6.96 & 6.7 & 6.81 & & & 6.83 & 6.99 & 6.95 & 6.89 & 6.85 & 6.77 & 6.68 & 6.73 \\ - 60 & Hexatriene & 6 & 56 & $^1B_u$   & 1 & V & ppi & 92.2 & 1.115 & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 \\ - 61 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5.60 \\ - 62 & & 6 & 56 & $^1A_u$   & 1 & R & p3s & 93.6 & 0.009 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & 5.90 & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 \\ - 63 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & 6.01 & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 \\ - 64 & & 6 & 56 & $^3B_u$   & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & 2.53 & 2.68 & & & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2.65 \\ - 65 & & 6 & 56 & $^3A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & 4.26 & 4.32 & & & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4.26 \\ - 66 & Maleimide & 7 & 710 & $^1B_1$   & 1 & V & npi & 87.6 & 0.000 & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & 3.86 & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & 3.81 \\ - 67 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & 4.59 & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & 4.55 \\ - 68 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 88.2 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & 4.85 & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & 4.85 \\ - 69 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 89.1 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & 6.16 \\ - 70 & & 7 & 710 & $^1B_2$   & 1 & R & n3s & 89.1 & 0.034 & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & 7.26 \\ - 71 & & 7 & 710 & $^3B_1$   & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & 3.53 & 3.78 & & & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & 3.39 \\ - 72 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & 3.40 & 3.71 & & & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & 3.82 \\ - 73 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & & & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & 4.22 \\ - 74 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & 4.26 & 4.51 & & & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & 4.29 \\ - 75 & Naphthalene & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 85.8 & & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & 4.33 \\ - 76 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.3 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & 4.79 \\ - 77 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & 5.56 \\ - 78 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & 5.85 \\ - 79 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & 5.88 \\ - 80 & & 10 & 710 & $^1B_{3g}$   & 1 & R & p3p & 92.8 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & 5.98 \\ - 81 & & 10 & 710 & $^1B_{2g}$   & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & 5.95 \\ - 82 & & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 90.6 & & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & 6.08 \\ - 83 & & 10 & 710 & $^1B_{1u}$   & 1 & R & p3s & 91.9 & & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & 6.26 \\ - 84 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.2 & & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & 6.35 \\ - 85 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & 6.46 \\ - 86 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & & \\ - 87 & & 10 & 710 & $^3B_{2u}$   & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & & & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & 3.12 \\ - 88 & & 10 & 710 & $^3B_{3u}$   & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & & & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & 4.11 \\ - 89 & & 10 & 710 & $^3B_{1g}$   & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & & & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & 4.43 \\ - 90 & & 10 & 710 & $^3B_{2u}$   & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & & & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & 4.62 \\ - 91 & & 10 & 710 & $^3B_{3u}$   & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & & & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & 4.82 \\ - 92 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & & & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & 5.46 \\ - 93 & & 10 & 710 & $^3B_{1g}$   & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & & & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & 6.15 \\ - 94 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & & & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & 6.37 \\ - 95 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$   & 1 & V & npi & 93.2 & 0.000 & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & 1.56 & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 \\ - 96 & & 2 & 13 & $^1A^\prime$   & 1 & V & dou & 0.3 & 0.000 & 4.33 & exFCI/AVTZ & Y & & & & & & & & 5.51 & 5.26 & & & & & & 2.55 & \\ - 97 & & 2 & 13 & $^1A^\prime$   & 1 & R & non-d & 92.4 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & 6.26 & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & 6.08 \\ - 98 & & 2 & 13 & $^3A^{\prime\prime}$   & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & 0.75 & 0.85 & & & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & 0.69 \\ - 99 & & 2 & 13 & $^3A^\prime$   & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & 5.25 & 5.49 & & & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & 5.27 \\ - 100 & Streptocyanine-C3 & 5 & 56 & $^1B_2$   & 1 & V & ppi & 87.2 & 0.755 & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & 4.41 & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & 4.74 \\ - 101 & & 5 & 56 & $^3B_2$   & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & 3.31 & 3.40 & & & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & 3.37 \\ - 102 & Streptocyanine-C5 & 7 & 710 & $^1B_2$   & 1 & V & ppi & 85.8 & 1.182 & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & 3.54 \\ - 103 & & 7 & 710 & $^3B_2$   & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & 2.32 & 2.45 & & & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & 2.40 \\ - 104 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$   & 1 & V & npi & 86.4 & 0.000 & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & 2.14 & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & 2.06 \\ - 105 & & 4 & 4 & $^3A^{\prime\prime}$   & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & 1.90 & 1.98 & & & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & 1.81 \\ +\begin{tabular} + & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\ + 1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & 88.5 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & 3.11 & 3.55 & 3.52 & 3.35 & 3.31 & 3.05 & 3.24 & 3.15 \\ + 2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 86.5 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & 4.28 & 4.33 & 4.32 & 4.34 & 4.09 & 4.41 & 4.08 & 4.25 \\ + 3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 88.5 & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & 4.34 & 4.67 & 4.65 & 4.55 & 4.44 & 4.36 & 4.35 & 4.36 \\ + 4 & & 10 & 710 & $^1B_{2g}$ & 1 & V & npi & 87.3 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & 4.53 & 4.91 & 4.88 & 4.74 & 4.65 & 4.46 & 4.78 & 4.62 \\ + 5 & & 10 & 710 & $^1B_{2g}$ & 1 & V & npi & 84.1 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & 4.86 & 5.40 & 5.38 & 5.20 & 5.14 & 4.87 & 5.16 & 5.02 \\ + 6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 82.6 & & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & 5.13 & 5.93 & 5.87 & 5.59 & 5.64 & 5.11 & 5.75 & 5.43 \\ + 7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 83.1 & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & 5.34 & 5.76 & 5.77 & 5.68 & 5.53 & 5.48 & 5.33 & 5.41 \\ + 8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 88.5 & 0.028 & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & 5.63 & 5.72 & 5.77 & 5.74 & 5.50 & 5.64 & 5.51 & 5.58 \\ + 9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 85.3 & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & 5.81 & 5.88 & 5.85 & 5.88 & 5.64 & 5.96 & 5.67 & 5.82 \\ + 10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 84.8 & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & 5.89 & 6.39 & 6.37 & 6.19 & 6.12 & 5.84 & 6.26 & 6.05 \\ + 11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & 90.5 & & 6.50 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & 6.49 & 6.87 & 6.76 & 6.49 & 6.68 & 6.07 & & \\ + 12 & & 10 & 710 & $^3B_{3g}$ & 3 & V & npi & 96.5 & & 2.82 & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & & & 2.82 & 3.36 & 3.24 & 3.07 & 3.04 & 2.76 & 2.88 & 2.82 \\ + 13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 97.2 & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & & & 3.67 & 3.86 & 3.86 & 3.85 & 3.67 & 3.84 & 3.30 & 3.57 \\ + 14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 97.7 & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & & & 3.75 & 3.96 & 3.97 & 3.97 & 3.80 & 3.97 & 3.44 & 3.71 \\ + 15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & 97.1 & & 3.77 & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & & & 3.77 & 4.12 & 4.11 & 4.00 & 3.92 & 3.79 & 3.71 & 3.75 \\ + 16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 48.0 & & 4.34 & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & & & 4.34 & 4.71 & 4.71 & 4.59 & 4.49 & 4.34 & 4.42 & 4.38 \\ + 17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 95.3 & & 4.61 & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & & & 4.61 & 5.10 & 5.08 & 4.88 & 4.85 & 4.52 & 4.96 & 4.74 \\ + 18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 96.6 & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & & & 4.75 & 4.93 & 4.94 & 4.96 & 4.75 & 4.98 & 4.44 & 4.71 \\ + 19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & 96.6 & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & & & 4.87 & 5.21 & 5.22 & 5.13 & 5.02 & 4.93 & 4.82 & 4.88 \\ + 20 & Benzoquinone & 8 & 710 & $^1B_{1g}$ & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & 2.92 & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 \\ + 21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & 3.08 & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 \\ + 22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & & & & & & & 6.85 & 6.02 & & & & & & & \\ + 23 & & 8 & 710 & $^1B_{3g}$ & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & 4.62 & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 \\ + 24 & & 8 & 710 & $^1B_{1u}$ & 1 & V & ppi & 88.4 & 0.471 & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 \\ + 25 & & 8 & 710 & $^1B_{3u}$ & 1 & V & npi & 79.8 & 0.001 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & 6.22 & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 \\ + 26 & & 8 & 710 & $^1B_{2g}$ & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5.62 \\ + 27 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6.17 \\ + 28 & & 8 & 710 & $^1B_{1g}$ & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6.26 \\ + 29 & & 8 & 710 & $^1B_{2g}$ & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7.16 \\ + 30 & & 8 & 710 & $^3B_{1g}$ & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & 2.64 & 2.78 & & & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2.53 \\ + 31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & 2.81 & 2.94 & & & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2.70 \\ + 32 & & 8 & 710 & $^3B_{1u}$ & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & 2.88 & 3.09 & & & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3.05 \\ + 33 & & 8 & 710 & $^3B_{3g}$ & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & 3.24 & 3.46 & & & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3.35 \\ + 34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & 2.92 & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 \\ + 35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & 0.004 & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & 3.55 & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 \\ + 36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & 0.000 & 5.02 & NEVPT2/AVTZ & N & & & & & & & & & 6.12 & & & & & & 4.37 & \\ + 37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & 0.131 & 6.00 & NEVPT2/AVTZ & N & & & & & & & & & 7.10 & & & & & & 4.59 & \\ + 38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & 0.090 & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & 6.46 \\ + 39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & 2.11 & 2.28 & & & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & 2.17 \\ + 40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & 2.57 & 2.75 & & & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & 2.53 \\ + 41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & 3.95 & 4.13 & & & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & 4.08 \\ + 42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & & & & & & & & 6.05 & & & & & & 4.30 & \\ + 43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & 1.69 & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & 1.59 \\ + 44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & 0.000 & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & 2.76 & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & 2.51 \\ + 45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & 0.000 & 3.16 & NEVPT2/AVTZ & N & & & & & & & & & 4.40 & & & & & & 2.34 & \\ + 46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & 0.378 & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & 4.70 \\ + 47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & 0.003 & 5.43 & NEVPT2/AVTZ & N & & & & & & & & & 5.89 & & & & & & 4.19 & \\ + 48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & 1.47 & 1.47 & & & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & 1.32 \\ + 49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & 1.78 & 1.78 & & & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & 1.76 \\ + 50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & 2.26 & 2.26 & & & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & 2.37 \\ + 51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & & & & & & & & 4.39 & & & & & & 2.35 & \\ + 52 & Diazirine & 3 & 13 & $^1B_1$ & 1 & V & npi & 92.5 & 0.002 & 4.09 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 4.28 & 4.2 & 4.28 & 4.03 & 4.18 & 4.12 & 4.12 & 4.11 & 4.33 & 4.33 & 4.28 & 4.14 & 4.21 & 3.82 & 4.02 \\ + 53 & & 3 & 13 & $^1B_2$ & 1 & V & spi & 90.9 & & 7.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.74 & 7.45 & 7.52 & 7.01 & 7.39 & 7.33 & 7.32 & 7.31 & 7.58 & 7.56 & 7.52 & 7.39 & 7.47 & 7.00 & 7.24 \\ + 54 & & 3 & 13 & $^1A_2$ & 1 & R & n3s & 93.5 & 0.000 & 7.44 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.94 & 7.26 & 7.67 & 7.48 & 7.55 & 7.47 & 7.46 & 7.45 & 7.72 & 7.63 & 7.51 & 7.58 & 7.33 & 7.34 & 7.34 \\ + 55 & & 3 & 13 & $^1A_1$ & 1 & R & n3p & 93.8 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.91 & 7.81 & 8.22 & 8.06 & 8.11 & 8.05 & 8.05 & 8.04 & 8.22 & 8.14 & 8.03 & 8.07 & 7.87 & 7.97 & 7.92 \\ + 56 & & 3 & 13 & $^3B_1$ & 3 & V & npi & 98.2 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 3.63 & 3.55 & 3.61 & 3.46 & 3.53 & & & 3.51 & 3.76 & 3.77 & 3.70 & 3.60 & 3.55 & 3.20 & 3.38 \\ + 57 & & 3 & 13 & $^3B_2$ & 3 & V & ppi & 98.8 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.55 & 5.33 & 5.29 & 4.78 & 5.03 & & & 5.05 & 5.25 & 5.25 & 5.29 & 5.14 & 5.32 & 4.65 & 4.99 \\ + 58 & & 3 & 13 & $^3A_2$ & 3 & V & npi & 98.3 & & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.44 & 6.28 & 6.28 & 5.89 & 6.17 & & & 6.13 & 6.52 & 6.52 & 6.44 & 6.37 & 6.27 & 5.80 & 6.04 \\ + 59 & & 3 & 13 & $^3A_1$ & 3 & R & n3p & 98.4 & & 6.81 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.97 & 6.75 & 6.96 & 6.7 & 6.81 & & & 6.83 & 6.99 & 6.95 & 6.89 & 6.85 & 6.77 & 6.68 & 6.73 \\ + 59 & Hexatriene & 6 & 56 & $^1B_u$ & 1 & V & ppi & 92.2 & 1.115 & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 \\ + 60 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5.60 \\ + 61 & & 6 & 56 & $^1A_u$ & 1 & R & p3s & 93.6 & 0.009 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & 5.90 & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 \\ + 62 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & 6.01 & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 \\ + 63 & & 6 & 56 & $^3B_u$ & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & 2.53 & 2.68 & & & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2.65 \\ + 64 & & 6 & 56 & $^3A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & 4.26 & 4.32 & & & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4.26 \\ + 65 & Maleimide & 7 & 710 & $^1B_1$ & 1 & V & npi & 87.6 & 0.000 & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & 3.86 & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & 3.81 \\ + 66 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & 4.59 & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & 4.55 \\ + 67 & & 7 & 710 & $^1B_2$ & 1 & V & ppi & 88.2 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & 4.85 & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & 4.85 \\ + 68 & & 7 & 710 & $^1B_2$ & 1 & V & ppi & 89.1 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & 6.16 \\ + 69 & & 7 & 710 & $^1B_2$ & 1 & R & n3s & 89.1 & 0.034 & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & 7.26 \\ + 70 & & 7 & 710 & $^3B_1$ & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & 3.53 & 3.78 & & & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & 3.39 \\ + 71 & & 7 & 710 & $^3B_2$ & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & 3.40 & 3.71 & & & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & 3.82 \\ + 72 & & 7 & 710 & $^3B_2$ & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & & & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & 4.22 \\ + 73 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & 4.26 & 4.51 & & & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & 4.29 \\ + 74 & Naphthalene & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 85.8 & 0.000 & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & 4.33 \\ + 75 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 90.3 & n.d & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & 4.79 \\ + 76 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & 5.56 \\ + 77 & & 10 & 710 & $^1B_{1g}$ & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & 5.85 \\ + 78 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 83.8 & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & 5.88 \\ + 79 & & 10 & 710 & $^1B_{3g}$ & 1 & R & p3p & 92.8 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & 5.98 \\ + 80 & & 10 & 710 & $^1B_{2g}$ & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & 5.95 \\ + 81 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 90.6 & n.d & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & 6.08 \\ + 82 & & 10 & 710 & $^1B_{1u}$ & 1 & R & p3s & 91.9 & n.d & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & 6.26 \\ + 83 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 90.2 & n.d & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & 6.35 \\ + 84 & & 10 & 710 & $^1B_{1g}$ & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & 6.46 \\ + 85 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & & \\ + 86 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & & & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & 3.12 \\ + 87 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & & & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & 4.11 \\ + 88 & & 10 & 710 & $^3B_{1g}$ & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & & & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & 4.43 \\ + 89 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & & & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & 4.62 \\ + 90 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & & & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & 4.82 \\ + 91 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & & & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & 5.46 \\ + 92 & & 10 & 710 & $^3B_{1g}$ & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & & & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & 6.15 \\ + 93 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & & & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & 6.37 \\ + 94 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 93.2 & 0.000 & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & 1.56 & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 \\ + 95 & & 2 & 13 & $^1A^\prime$ & 1 & V & dou & 0.3 & 0.000 & 4.33 & exFCI/AVTZ & Y & & & & & & & & 5.51 & 5.26 & & & & & & 2.55 & \\ + 96 & & 2 & 13 & $^1A^\prime$ & 1 & R & non-d & 92.4 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & 6.26 & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & 6.08 \\ + 97 & & 2 & 13 & $^3A^{\prime\prime}$ & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & 0.75 & 0.85 & & & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & 0.69 \\ + 98 & & 2 & 13 & $^3A^\prime$ & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & 5.25 & 5.49 & & & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & 5.27 \\ + 99 & Octatetraene & 8 & 710 & $^1B_u$ & 1 & V & ppi & 91.5 & & 4.78 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.69 & 4.57 & 4.87 & & 4.88 & 4.74 & 4.78 & 4.75 & 4.80 & 4.85 & 4.76 & 4.62 & 4.52 & 4.52 & 4.52 \\ + 100 & & 8 & 710 & $^1A_g$ & 1 & V & ppi & 63.7 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.36 & 5.80 & 6.16 & & 6.03 & 5.50 & 5.24 & 5.04 & 6.30 & 6.28 & 6.12 & 6.08 & 5.87 & 3.89 & 4.88 \\ + 101 & & 8 & 710 & $^3B_u$ & 3 & V & ppi & & & & CC3/AVTZ & N & & 2.64 & 2.47 & 2.52 & & 2.31 & & & & 2.65 & 2.65 & 2.59 & 2.52 & 2.49 & 2.06 & 2.28 \\ + 102 & & 8 & 710 & $^3A_g$ & 3 & V & ppi & 98.0 & & 3.73 & CC3/AVTZ & N & & 3.92 & 3.83 & 3.77 & & 3.68 & & & 3.73 & 3.83 & 3.83 & 3.83 & 3.71 & 3.81 & 3.42 & 3.62 \\ + 103 & Streptocyanine-C3 & 5 & 56 & $^1B_2$ & 1 & V & ppi & 87.2 & 0.755 & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & 4.41 & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & 4.74 \\ + 104 & & 5 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & 3.31 & 3.40 & & & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & 3.37 \\ + 105 & Streptocyanine-C5 & 7 & 710 & $^1B_2$ & 1 & V & ppi & 85.8 & 1.182 & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & 3.54 \\ + 106 & & 7 & 710 & $^3B_2$ & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & 2.32 & 2.45 & & & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & 2.40 \\ + 107 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$ & 1 & V & npi & 86.4 & 0.000 & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & 2.14 & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & 2.06 \\ + 108 & & 4 & 4 & $^3A^{\prime\prime}$ & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & 1.90 & 1.98 & & & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & 1.81 \\ \end{tabular} \ No newline at end of file diff --git a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat index 01507d33..5f632005 100644 --- a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat @@ -12,6 +12,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.70 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat index a512b30c..4b500f84 100644 --- a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat @@ -15,4 +15,4 @@ 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat index a37423b5..2317a130 100644 --- a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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) 4.53 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.44 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.82 _ _ false 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false diff --git a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat index efa17f8c..28ebf21f 100644 --- a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false diff --git a/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7cdfde86 --- /dev/null +++ b/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true + 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.49 _ _ true + 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ true diff --git a/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..92a7b719 --- /dev/null +++ b/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true + 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 _ _ true + 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.62 _ _ true diff --git a/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5d4430e6 --- /dev/null +++ b/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ true + 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.06 _ _ true + 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.42 _ _ true diff --git a/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cdc4e69f --- /dev/null +++ b/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ true + 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.47 _ _ true + 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9556bc11 --- /dev/null +++ b/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 91.5 _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 63.7 _ true + 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true diff --git a/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b8409554 --- /dev/null +++ b/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ true diff --git a/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0ac61b34 --- /dev/null +++ b/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true + 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true + 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ true diff --git a/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f614b9cc --- /dev/null +++ b/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true diff --git a/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6de1ee16 --- /dev/null +++ b/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true + 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.31 _ _ true + 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ true diff --git a/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d818aac8 --- /dev/null +++ b/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true + 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.64 _ _ true + 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ true diff --git a/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..60fd2a56 --- /dev/null +++ b/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true + 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.59 _ _ true + 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..75d1ec2d --- /dev/null +++ b/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true + 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true + 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true diff --git a/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..083aab47 --- /dev/null +++ b/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true + 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true + 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10e6111f --- /dev/null +++ b/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ true + 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true + 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b470aff0 --- /dev/null +++ b/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Octatetraene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# set : QUEST#5,0 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ true + 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ true diff --git a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat index d143bda2..bfee5ff3 100644 --- a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 3.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat index f5909ed1..32a26656 100644 --- a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.59 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.71 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.35 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 _ _ false From 564fec1398b61272cec3483cfa13f8ebfb9f246d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 27 Oct 2020 09:06:04 +0100 Subject: [PATCH 4/5] Fix initial state for octatetraene --- docs/examples/fromXLSToLaTeX.tex | 1 + static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat | 8 ++++---- .../abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 8 ++++---- .../data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat | 6 +++--- 16 files changed, 55 insertions(+), 54 deletions(-) diff --git a/docs/examples/fromXLSToLaTeX.tex b/docs/examples/fromXLSToLaTeX.tex index 716a11c1..ba4bf68f 100644 --- a/docs/examples/fromXLSToLaTeX.tex +++ b/docs/examples/fromXLSToLaTeX.tex @@ -4,6 +4,7 @@ \initialState[Benzoquinone]{^1A_g} \initialState[Hexatriene]{^1A_g} \initialState[Naphthalene]{^1A_g} + \initialState[Octatetraene]{^1A_g} \initialState[Nitroxyl]{^1A^\prime} \initialState[Thioacrolein]{^1A^\prime} \end{dfbOptions} diff --git a/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat index 7cdfde86..b6808378 100644 --- a/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.49 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.49 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ true diff --git a/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat index 92a7b719..531cff1c 100644 --- a/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.62 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.62 _ _ true diff --git a/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat index 5d4430e6..1676b501 100644 --- a/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.06 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.42 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.06 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.42 _ _ true diff --git a/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat index cdc4e69f..5c7bd0b9 100644 --- a/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.47 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.47 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat index 9556bc11..759e8463 100644 --- a/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 91.5 _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 63.7 _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 91.5 _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 63.7 _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true diff --git a/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat index b8409554..2bfde448 100644 --- a/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ true diff --git a/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat index 0ac61b34..01b32e4c 100644 --- a/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ true diff --git a/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat index f614b9cc..97ae7f1d 100644 --- a/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true diff --git a/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat index 6de1ee16..c2b353ea 100644 --- a/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.31 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.31 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ true diff --git a/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat index d818aac8..147875ec 100644 --- a/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.64 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.64 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ true diff --git a/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat index 60fd2a56..f08fefc2 100644 --- a/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.59 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.59 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 75d1ec2d..3075d8dd 100644 --- a/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true diff --git a/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 083aab47..de86416a 100644 --- a/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat index 10e6111f..5dc2c038 100644 --- a/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat index b470aff0..6391d396 100644 --- a/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ true From 221c4bf70edea229d5e7fbaad3c13900d88eaf95 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 27 Oct 2020 09:18:43 +0100 Subject: [PATCH 5/5] Add geometry and xyz for octatetraene --- .../abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- .../abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/octatetraene_CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/octatetraene_CC3_aug-cc-pVTZ.dat | 2 +- .../abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- .../abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat | 2 +- .../abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/octatetraene_CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat | 2 +- ...traene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- ...tatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- .../abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/octatetraene_TBE_aug-cc-pVTZ.dat | 2 +- .../data/structures/QUEST5/octatetraene.xyz | 20 +++++++++++++++++++ 16 files changed, 35 insertions(+), 15 deletions(-) create mode 100644 static/data/structures/QUEST5/octatetraene.xyz diff --git a/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat index b6808378..f1836f95 100644 --- a/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat index 531cff1c..b0abf044 100644 --- a/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat index 1676b501..68f4fa31 100644 --- a/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat index 5c7bd0b9..4d0eafdd 100644 --- a/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat index 759e8463..aef705d6 100644 --- a/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat index 2bfde448..ae90704c 100644 --- a/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat index 01b32e4c..d02854ce 100644 --- a/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat index 97ae7f1d..9ed8620c 100644 --- a/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat index c2b353ea..818b0772 100644 --- a/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat index 147875ec..9ed776b3 100644 --- a/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat index f08fefc2..59c0ef0c 100644 --- a/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 3075d8dd..6dba490f 100644 --- a/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index de86416a..11ff5192 100644 --- a/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat index 5dc2c038..64e415af 100644 --- a/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat index 6391d396..fe18b550 100644 --- a/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,aug-cc-pVTZ -# geom : +# geom : CC3,cc-pVTZ # set : QUEST#5,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe diff --git a/static/data/structures/QUEST5/octatetraene.xyz b/static/data/structures/QUEST5/octatetraene.xyz new file mode 100644 index 00000000..1900001c --- /dev/null +++ b/static/data/structures/QUEST5/octatetraene.xyz @@ -0,0 +1,20 @@ +18 +Octatetraene,^1A_g,CC3,cc-pVTZ +C 0.63315647 0.34288002 0.00000000 +C -0.63315647 -0.34288002 0.00000000 +C 1.82960447 -0.28027717 0.00000000 +C -1.82960447 0.28027717 0.00000000 +C 3.09941759 0.41077696 0.00000000 +C -3.09941759 -0.41077696 0.00000000 +C 4.28911826 -0.21008686 0.00000000 +C -4.28911826 0.21008686 0.00000000 +H 0.60756424 1.42510016 0.00000000 +H -0.60756424 -1.42510016 0.00000000 +H 1.85721281 -1.36229600 0.00000000 +H -1.85721281 1.36229600 0.00000000 +H 3.06377334 1.49139201 0.00000000 +H -3.06377334 -1.49139201 0.00000000 +H 4.35256837 -1.28854704 0.00000000 +H -4.35256837 1.28854704 0.00000000 +H 5.21370282 0.34408654 0.00000000 +H -5.21370282 -0.34408654 0.00000000 \ No newline at end of file