From 1fe9de068b7181353e05b19651caaf9e49d51a6b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 21 Sep 2020 17:03:58 +0200 Subject: [PATCH] Some index fixes in data excitations --- static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat | 4 ++-- .../abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/glyoxal_CC3_6-31+G(d).dat | 2 +- static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat | 2 +- static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/glyoxal_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_FCI_6-31+G(d).dat | 2 +- static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_TBE(Full)_CBS.dat | 2 +- static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/pyrazine_CC3_6-31+G(d).dat | 2 +- static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_TBE(Full)_CBS.dat | 2 +- static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat | 2 +- 92 files changed, 105 insertions(+), 105 deletions(-) diff --git a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat index 1b5ac0a6..642308f7 100644 --- a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -16,9 +16,9 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true diff --git a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index 042df3e7..3a0cffcf 100644 --- a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -16,7 +16,7 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.41 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.05 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ true diff --git a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat index 03bc3e1b..0254b49c 100644 --- a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -16,7 +16,7 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ true diff --git a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat index 183c7489..e0e42caf 100644 --- a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat @@ -16,9 +16,9 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ true diff --git a/static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat index 301a8b96..65251077 100644 --- a/static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat @@ -16,9 +16,9 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.13 82.6 _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 88.5 0.028 true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 85.3 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 85.3 _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.89 84.8 _ false - 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 90.5 _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 90.5 _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 96.5 _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true diff --git a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index d4d32847..f3236b20 100644 --- a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -16,6 +16,6 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat index ba4f2d3e..97eb17b5 100644 --- a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -16,9 +16,9 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.91 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ true diff --git a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 352ac73a..e274a180 100644 --- a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -16,6 +16,6 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat index 39266878..bec219d4 100644 --- a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat @@ -16,9 +16,9 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ true diff --git a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat index 8c4e5226..1ac998d7 100644 --- a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -16,9 +16,9 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.86 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ true diff --git a/static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat index e38f4a90..f6db10df 100644 --- a/static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -16,9 +16,9 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.59 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 1381f39a..73b1f8ca 100644 --- a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -16,9 +16,9 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ true diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 9d9010e6..b7336838 100644 --- a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -16,9 +16,9 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.93 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.76 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.87 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.87 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.96 _ _ true diff --git a/static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat index 6e7b2c42..bb717f5f 100644 --- a/static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -16,9 +16,9 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.87 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.77 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.76 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.76 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true diff --git a/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat index ed04dc5a..bb862b26 100644 --- a/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat @@ -16,9 +16,9 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 82.6 _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 88.5 0.028 true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 85.3 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 85.3 _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 84.8 _ false - 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.50 90.5 _ false + 1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.50 90.5 _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 96.5 _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true diff --git a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat index 5b4dc96c..6cd0b72d 100644 --- a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.79 85.3 _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.94 84.1 _ false - 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ true + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.02 0.0 _ true 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 true diff --git a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat index c7bcaaaa..5a9170eb 100644 --- a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.89 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.85 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.85 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ true diff --git a/static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat index 646f540f..9da29271 100644 --- a/static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.96 84.1 _ false - 1 1 A_g 1 1 A_g (\mathrm{V};double) 4.57 0.0 _ true + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.57 0.0 _ true 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 true diff --git a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat index dcaa62ba..e9b29ce0 100644 --- a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false diff --git a/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat index 88d3ddb8..2353f7d7 100644 --- a/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.54 _ _ false 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.47 _ _ false diff --git a/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat index 83156fdd..7b7c7b03 100644 --- a/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.02 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.46 _ _ false diff --git a/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat index 8115ff79..6b6e007f 100644 --- a/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat index b12b85eb..24c508c2 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false diff --git a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat index fd4f6583..e736a464 100644 --- a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.87 _ _ false 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.73 _ _ false 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d).dat b/static/data/abs/glyoxal_CC3_6-31+G(d).dat index c7650cd1..0d360d04 100644 --- a/static/data/abs/glyoxal_CC3_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CC3_6-31+G(d).dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.72 _ _ false 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat b/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat index dfb92af9..44394432 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ true + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ true 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.74 _ _ false 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.50 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat index c02a77bc..87b0f73d 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.55 _ _ false 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat index 07fe3f1d..164e2671 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.72 _ _ false 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat index 748e3850..c916d492 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat index f78ced99..302f3ed5 100644 --- a/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.72 _ _ false 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat index 9fe1e967..3d964d40 100644 --- a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ true 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.74 _ _ false diff --git a/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat b/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat index 0e599e31..6e9fe34f 100644 --- a/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.67 _ _ true + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.67 _ _ true 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.79 _ _ false 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.76 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat b/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat index fff240fd..9f884be9 100644 --- a/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ true + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ true 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.83 _ _ false 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.74 _ _ false 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat index 45328db8..a9f23d12 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ true + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ true 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.56 _ _ false 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat index b20f45e1..4a1daf57 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ true + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ true 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.69 _ _ false 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/glyoxal_FCI_6-31+G(d).dat b/static/data/abs/glyoxal_FCI_6-31+G(d).dat index 4df69fc8..db53a1ae 100644 --- a/static/data/abs/glyoxal_FCI_6-31+G(d).dat +++ b/static/data/abs/glyoxal_FCI_6-31+G(d).dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.93 _ _ false 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ true + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ true 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.54 _ _ false diff --git a/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat index 2861f902..514e26ab 100644 --- a/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ true + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ true 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.64 _ _ false 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.84 _ _ false 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/glyoxal_TBE(Full)_CBS.dat b/static/data/abs/glyoxal_TBE(Full)_CBS.dat index ccc9c526..5604fc40 100644 --- a/static/data/abs/glyoxal_TBE(Full)_CBS.dat +++ b/static/data/abs/glyoxal_TBE(Full)_CBS.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 88.3 _ false - 1 1 A_g 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ true + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ true 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 83.9 _ false 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.78 91.7 0.095 false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.50 97.6 _ false diff --git a/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat index cd80a1b4..a045e322 100644 --- a/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.24 88.3 _ false - 1 1 A_g 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ true + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ true 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.57 83.9 _ false 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 91.7 0.095 false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 97.6 _ false diff --git a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat index 3094fd18..72564539 100644 --- a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.77 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat index a129228b..a92fcf7d 100644 --- a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.66 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ false diff --git a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat index 9f87c220..91e26e91 100644 --- a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.55 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false diff --git a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat index 06ae309c..993656a6 100644 --- a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat index f638c242..f566fb6f 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 92.2 1.115 false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.78 93.6 0.009 false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.86 93.5 _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false diff --git a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat index 7f2528e6..f541a5cc 100644 --- a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false diff --git a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat index 5c9334e8..810bac10 100644 --- a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false diff --git a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat index bd5791ac..ceff480e 100644 --- a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.79 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false diff --git a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat index bf98438c..1a94c495 100644 --- a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.85 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.68 _ _ false diff --git a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat index ae271f4d..6bb3bb27 100644 --- a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false diff --git a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat index 39c39b81..3b6a5c66 100644 --- a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.88 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.05 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 531a5427..3e2b531a 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index c80cae60..7fe5e6c3 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false diff --git a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat index 5d26fe7e..3c00aa90 100644 --- a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false diff --git a/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat index 2840c329..5f49004e 100644 --- a/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 92.2 1.115 false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 65.3 _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 65.3 _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.79 93.6 0.009 false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 93.5 _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false diff --git a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat index 978a8e77..c7f98d00 100644 --- a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.62 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ true diff --git a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index ec32354d..c23e12c5 100644 --- a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.56 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true diff --git a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat index c105679f..35ee9c50 100644 --- a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.49 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.92 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ true diff --git a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat index 4f85bcde..0eab5c4a 100644 --- a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.56 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true diff --git a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat index 1b905431..5f4d0d48 100644 --- a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -27,4 +27,4 @@ 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ true diff --git a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index 904a203f..6f441844 100644 --- a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.66 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.06 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ true diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat index fda5c582..e5fd654c 100644 --- a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true diff --git a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 0c648b47..24aba810 100644 --- a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.67 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ true diff --git a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat index 339b2e2c..85bd11eb 100644 --- a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true diff --git a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat index fa65483f..e41c1b56 100644 --- a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.67 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true diff --git a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat index 5ea6acad..b2e4d0ea 100644 --- a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.69 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ true diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 3f136f4e..7eb35ae0 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.69 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ true diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 141b3859..7a2cc101 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true diff --git a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat index fe5d304b..a2c7e202 100644 --- a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.75 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.18 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.15 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ true diff --git a/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat index 74a157e0..3eb2066a 100644 --- a/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat @@ -27,4 +27,4 @@ 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ true diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat index 374b5a21..a50172a1 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat index 508d661d..95dbcb68 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false diff --git a/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat index d9268377..fe97dbd7 100644 --- a/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.63 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.63 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.83 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false diff --git a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat index de1e5fff..4852921f 100644 --- a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.00 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.18 _ _ false diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat index 07d636a0..a8865d9f 100644 --- a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat index 84a39d99..9595ceff 100644 --- a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false diff --git a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat index e8145a0a..868d37d8 100644 --- a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -11,7 +11,7 @@ 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.13 _ _ false 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.97 _ _ false 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.71 _ _ false 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false diff --git a/static/data/abs/pyrazine_CC3_6-31+G(d).dat b/static/data/abs/pyrazine_CC3_6-31+G(d).dat index d1a67ea6..e0868e8d 100644 --- a/static/data/abs/pyrazine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CC3_6-31+G(d).dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 5.08 _ _ false 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.74 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.74 _ _ false 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat index 6df44ef2..bb18d9ee 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.54 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.54 _ _ false 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat index 6f5feb67..43eea47c 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.70 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.70 _ _ false 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat index 2351bd42..a79937cd 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat index e7022a63..f76a1fd0 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false diff --git a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat index b4adeba3..0ab6043e 100644 --- a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.85 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.90 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat index c3185a75..908e2a5d 100644 --- a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat b/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat index cf7ad7f1..cc4e2d66 100644 --- a/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 5.08 _ _ false 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.73 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.73 _ _ false 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.11 _ _ false 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat index d784cd54..89776807 100644 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.05 _ _ false 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.53 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.53 _ _ false 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.93 _ _ false 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat index 141baee0..061667ca 100644 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.65 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.65 _ _ false 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.74 _ _ false 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.88 _ _ false 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false diff --git a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat index 0cf133db..d5ccf184 100644 --- a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.14 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false diff --git a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat index 90ec18fd..eec820f9 100644 --- a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.31 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false diff --git a/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat index e7288fd5..77c31a27 100644 --- a/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.77 _ _ false 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.70 _ _ false + 1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.70 _ _ false 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.81 _ _ false 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false diff --git a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat index d293bef2..ac994c7f 100644 --- a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.33 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false diff --git a/static/data/abs/pyrazine_TBE(Full)_CBS.dat b/static/data/abs/pyrazine_TBE(Full)_CBS.dat index 0f98e528..dcb8e879 100644 --- a/static/data/abs/pyrazine_TBE(Full)_CBS.dat +++ b/static/data/abs/pyrazine_TBE(Full)_CBS.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.99 88.6 _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 86.9 0.078 false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 92.8 0.063 false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false diff --git a/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat index d80967f7..4f8904e8 100644 --- a/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.98 88.6 _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 86.9 0.078 false 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false - 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.65 91.1 _ false + 1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.65 91.1 _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 92.8 0.063 false 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 93.8 _ false