From e70e6c2befc357fe44e92ac575a2e1a19680b9c8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 27 Oct 2020 15:15:36 +0100 Subject: [PATCH] Remove ADC data already provided by the ADC paper --- .../data/abs/acetone_ADC(3)_aug-cc-pVTZ.dat | 17 ----------- .../data/abs/acrolein_ADC(3)_aug-cc-pVTZ.dat | 18 ------------ .../data/abs/benzene_ADC(3)_aug-cc-pVTZ.dat | 18 ------------ .../data/abs/butadiene_ADC(3)_aug-cc-pVTZ.dat | 19 ------------ .../abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat | 14 --------- .../cyanoformaldehyde_ADC(3)_aug-cc-pVTZ.dat | 14 --------- .../data/abs/cyanogen_ADC(3)_aug-cc-pVTZ.dat | 13 --------- .../cyclopentadiene_ADC(3)_aug-cc-pVTZ.dat | 20 ------------- .../cyclopropenethione_ADC(3)_aug-cc-pVTZ.dat | 20 ------------- .../abs/cyclopropenone_ADC(3)_aug-cc-pVTZ.dat | 21 -------------- .../abs/diacetylene_ADC(3)_aug-cc-pVTZ.dat | 14 --------- static/data/abs/furan_ADC(3)_aug-cc-pVTZ.dat | 20 ------------- .../data/abs/glyoxal_ADC(3)_aug-cc-pVTZ.dat | 19 ------------ .../data/abs/imidazole_ADC(3)_aug-cc-pVTZ.dat | 17 ----------- .../data/abs/isobutene_ADC(3)_aug-cc-pVTZ.dat | 13 --------- ...thylenecyclopropene_ADC(3)_aug-cc-pVTZ.dat | 16 ---------- .../data/abs/propynal_ADC(3)_aug-cc-pVTZ.dat | 14 --------- .../data/abs/pyrazine_ADC(3)_aug-cc-pVTZ.dat | 22 -------------- .../abs/pyridazine_ADC(3)_aug-cc-pVTZ.dat | 20 ------------- .../data/abs/pyridine_ADC(3)_aug-cc-pVTZ.dat | 24 --------------- .../abs/pyrimidine_ADC(3)_aug-cc-pVTZ.dat | 21 -------------- .../data/abs/pyrrole_ADC(3)_aug-cc-pVTZ.dat | 20 ------------- .../data/abs/tetrazine_ADC(3)_aug-cc-pVTZ.dat | 29 ------------------- .../abs/thioacetone_ADC(3)_aug-cc-pVTZ.dat | 17 ----------- .../data/abs/thiophene_ADC(3)_aug-cc-pVTZ.dat | 22 -------------- .../abs/thiopropynal_ADC(3)_aug-cc-pVTZ.dat | 12 -------- .../data/abs/triazine_ADC(3)_aug-cc-pVTZ.dat | 23 --------------- .../cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat | 11 ------- .../cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat | 11 ------- .../fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat | 11 ------- .../data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ.dat | 11 ------- 31 files changed, 541 deletions(-) delete mode 100644 static/data/abs/acetone_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/benzene_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/furan_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/propynal_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/abs/triazine_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat delete mode 100644 static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat delete mode 100644 static/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat delete mode 100644 static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ.dat diff --git a/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 80a5366d..00000000 --- a/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Acetone -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.50 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.91 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.90 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 8.01 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false diff --git a/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 018a4c1c..00000000 --- a/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Acrolein -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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) 3.76 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.82 _ _ true - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.57 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ true diff --git a/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index b0949b4e..00000000 --- a/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false - 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 6.92 _ _ false - 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 88360b7c..00000000 --- a/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Butadiene -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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_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 3p) 6.12 _ _ 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 - 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.09 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3p) 6.06 _ _ false diff --git a/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index c1ce50fe..00000000 --- a/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false - 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false - 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 48ed742e..00000000 --- a/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoformaldehyde -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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) 3.77 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index e0b47ba7..00000000 --- a/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false - 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false diff --git a/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index afa64232..00000000 --- a/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopentadiene -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.63 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.30 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.57 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false diff --git a/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 6d7d694a..00000000 --- a/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopropenethione -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.41 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.02 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.65 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index da66af79..00000000 --- a/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Cyclopropenone -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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_1 (\mathrm{V};n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.33 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.36 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.17 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index db20c638..00000000 --- a/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/furan_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/furan_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index cb80cf5f..00000000 --- a/static/data/abs/furan_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Furan -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.49 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.45 _ _ false diff --git a/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 313418e2..00000000 --- a/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Glyoxal -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.26 _ _ false - 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_g 1 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.86 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.40 _ _ false - 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false diff --git a/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 2b55d262..00000000 --- a/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Imidazole -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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 3p) 5.61 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.57 _ _ false - 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false diff --git a/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index df995f04..00000000 --- a/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Isobutene -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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_1 (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false diff --git a/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index f87af8ee..00000000 --- a/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Methylenecyclopropene -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.26 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.78 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false diff --git a/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 3a025d05..00000000 --- a/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Propynal -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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) 3.81 _ _ false - 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false diff --git a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 76b5a241..00000000 --- a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,22 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.13 _ _ false - 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 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 3p) 7.18 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false diff --git a/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 89ca3793..00000000 --- a/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Pyridazine -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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_1 (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.67 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ true - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 7a0d8f05..00000000 --- a/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,24 +0,0 @@ -# Molecule : Pyridine -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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_1 (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.17 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.21 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.43 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false diff --git a/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 82bbfac2..00000000 --- a/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyrimidine -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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_1 (\mathrm{V};n \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.08 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ true - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 0f6bf963..00000000 --- a/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Pyrrole -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.14 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.69 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.11 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false diff --git a/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 8c9f6cfb..00000000 --- a/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,29 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.42 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.87 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.54 _ _ true - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.54 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.14 _ _ true - 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 6.34 _ _ true - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 063d1e4e..00000000 --- a/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Thioacetone -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.50 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.65 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.53 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 _ _ false diff --git a/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index f8d25c3f..00000000 --- a/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,22 +0,0 @@ -# Molecule : Thiophene -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.02 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.43 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.17 _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.65 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.83 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index c45df247..00000000 --- a/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Thiopropynal -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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) 1.86 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.63 _ _ false diff --git a/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index ec998313..00000000 --- a/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Triazine -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# 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^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false - 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.68 _ _ false - 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.88 _ _ false - 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index 5ed7446a..00000000 --- a/static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : -# method : ADC(2.5),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.21 _ _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index f7ff589a..00000000 --- a/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 2.78 _ _ false diff --git a/static/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat deleted file mode 100644 index d40f0336..00000000 --- a/static/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : ADC(2.5),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index aa6021d3..00000000 --- a/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false