diff --git a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat index f13eb356..71e097c7 100644 --- a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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) 6.19 _ _ false - 1 1 A^\prime 1 3 A{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.85 _ _ false diff --git a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat index 909cac1f..4b260660 100644 --- a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false diff --git a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 3c3e0aff..6d03aad4 100644 --- a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # 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 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false diff --git a/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat index c0eb0260..9ee31a35 100644 --- a/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat index bf92d52b..584d6c61 100644 --- a/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # 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 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat index a9aa208b..703711dc 100644 --- a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false diff --git a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat index 27c0dead..d6fbe81e 100644 --- a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # 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 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false diff --git a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat index 06a95626..4579a246 100644 --- a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false diff --git a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat index 9042449e..1ff0c3b3 100644 --- a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # 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 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat index d45a4926..f87229b2 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 95.5 _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 95.5 _ false diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat index 020c65a1..9ad798ac 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat @@ -8,5 +8,5 @@ # 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 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 95.5 _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 95.5 _ false diff --git a/static/data/fluo/acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat index ff93d3f0..aea6bf50 100644 --- a/static/data/fluo/acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat index ffaca415..1851640c 100644 --- a/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat index 7e8c78f1..ae8404bc 100644 --- a/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat index 82f8fdd7..29de0318 100644 --- a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat index bd91eaee..cde9216e 100644 --- a/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat index 4afa5f0e..7875f94e 100644 --- a/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/static/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat index 906edccc..32060437 100644 --- a/static/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat index d1b830dc..691b2662 100644 --- a/static/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false diff --git a/static/data/fluo/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 9775cc20..ec722c0e 100644 --- a/static/data/fluo/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 3633f690..a54745a4 100644 --- a/static/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat index 4f090e92..f5f934d9 100644 --- a/static/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false diff --git a/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat index b511113a..108e7f61 100644 --- a/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.65 _ _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat index c9f91eef..e175cd48 100644 --- a/static/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false - 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index b29e2957..a91494d6 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 261a0da1..4dca136e 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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) 3.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat index b597902d..fafff5fd 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 + 1 1 A^\prime 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_addon.dat b/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat index 4d2f0b67..0aed95d0 100644 --- a/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 2.78 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat index 9cf2476b..acd3b7b5 100644 --- a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.79 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat index 56a6dc70..06079493 100644 --- a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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) 3.79 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat index 05230a25..198632b6 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.54 93.6 0.004 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat index f794dcea..0619af33 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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) 3.54 93.6 0.004 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/static/data/fluo/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat index 2c2c619d..9660eeab 100644 --- a/static/data/fluo/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index dd261598..9c3659cb 100644 --- a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index 0d3499b1..380556b2 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat index c1095479..e56b4279 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.56 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index 9e5ebba3..176e49a0 100644 --- a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index 94887c51..7ba9d871 100644 --- a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat index a78d0e91..78dcab1d 100644 --- a/static/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false diff --git a/static/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat index 2d460b09..da408cff 100644 --- a/static/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.85 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 07dc6cef..622999f4 100644 --- a/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 4b7aae4f..d92104a4 100644 --- a/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.72 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.72 _ _ false diff --git a/static/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat index f05f36de..3783c222 100644 --- a/static/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false diff --git a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index ccb46db4..088d1d33 100644 --- a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.52 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat index bea1f554..d1a0d7e5 100644 --- a/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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) 3.54 93.6 0.004 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat index aa862eec..809e9982 100644 --- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat index 6b82c4ba..c29c8159 100644 --- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat index 4a83acfb..f6e3fea4 100644 --- a/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat index b17a7293..f118cc28 100644 --- a/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat index 10a84735..9ce74267 100644 --- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat index b97a58dd..9db0f013 100644 --- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat index b400a59a..d9ccbbb4 100644 --- a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat index efb4b021..cf72a9be 100644 --- a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat index d00a93b1..64d85a1e 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 87.4 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 87.4 0.000 false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat index 55c8083f..4c7140b8 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 87.4 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 87.4 0.000 false diff --git a/static/data/fluo/diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat index 2cbaff00..8f481139 100644 --- a/static/data/fluo/diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat index 1de783eb..2da3ad49 100644 --- a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat index 988b7882..79376475 100644 --- a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat index 78b7dae8..8dc15769 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat index cc1f030a..1f106b00 100644 --- a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat index b1df1349..2d3ab31d 100644 --- a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat index a8c4270d..ab15dfda 100644 --- a/static/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.85 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.85 _ _ false diff --git a/static/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat index 1283ce69..81eda4a1 100644 --- a/static/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.98 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.98 _ _ false diff --git a/static/data/fluo/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index 1e3fea87..4e9689be 100644 --- a/static/data/fluo/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false diff --git a/static/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index ff056633..ef40e46d 100644 --- a/static/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false diff --git a/static/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat index a6dc7867..2b51bfb6 100644 --- a/static/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.01 _ _ false diff --git a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat index 308c4450..8f8e0d87 100644 --- a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false diff --git a/static/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat index eb8fdd5d..9810426b 100644 --- a/static/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 0.000 false diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index 4e0d9541..1066ec51 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 268acc8f..d62c1709 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat index eea8cb19..7e513112 100644 --- a/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat index 35f65357..9993c1dd 100644 --- a/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index 3dd81327..0917a721 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 2b999df5..37c32bef 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat index d6892ca8..fb616e8f 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat index feb806a7..8c29620d 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat index 91cbad9b..0d63c07d 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 87.8 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 87.8 0.000 false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat index 2bc28497..35d30866 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 87.8 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 87.8 0.000 false diff --git a/static/data/fluo/formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat index dad845a0..c318d615 100644 --- a/static/data/fluo/formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index bd66a785..5c4cf1c4 100644 --- a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 91d61b9e..659668fe 100644 --- a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat index c1f32bca..7b60455c 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat index 75a1f62e..e96b600c 100644 --- a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index b2e7f80f..b8154fdc 100644 --- a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat index 75e61fd5..8424309e 100644 --- a/static/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat index 2a0455b1..6e121e1c 100644 --- a/static/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ false diff --git a/static/data/fluo/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index b561031b..81ffca81 100644 --- a/static/data/fluo/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.66 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.66 _ _ false diff --git a/static/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 91747999..a51f2d2e 100644 --- a/static/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/static/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat index 77c9337f..967579ae 100644 --- a/static/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false diff --git a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 7252c157..a7920234 100644 --- a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false diff --git a/static/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat index 4f9e1e33..9a1625ed 100644 --- a/static/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 0.000 false diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat index 3007c790..94d47e4d 100644 --- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat index bb544930..0abb82fe 100644 --- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat index ccb1ca3c..3a459044 100644 --- a/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false diff --git a/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat index 1339153a..2dd1dec9 100644 --- a/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat index a91fdae4..17627f2d 100644 --- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat index af432059..fd3306d9 100644 --- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat index f13d4ba2..f6862917 100644 --- a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat index 20562713..00b8fb4f 100644 --- a/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat index 83b988ed..8003589a 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 0.000 false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat index 94614e2d..5b2b5226 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 0.000 false diff --git a/static/data/fluo/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat index 49c33a6e..a8eccfbb 100644 --- a/static/data/fluo/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSD(T)(a)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat index c283402a..695a5769 100644 --- a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat index b9d15446..d3da049e 100644 --- a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat index d31763fa..2a2fe226 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat index 0113e8ce..c999013b 100644 --- a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat index 1b9ce3f3..c3b5c302 100644 --- a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false diff --git a/static/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat index 070822ed..ea595fca 100644 --- a/static/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.22 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.22 _ _ false diff --git a/static/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat index 299672a6..ad99c0f7 100644 --- a/static/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.30 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.30 _ _ false diff --git a/static/data/fluo/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat b/static/data/fluo/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat index ca337333..f024bfcd 100644 --- a/static/data/fluo/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.04 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.04 _ _ false diff --git a/static/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 6424fed9..7bd377b7 100644 --- a/static/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.23 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.23 _ _ false diff --git a/static/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat index 2e1cf3fc..aebebb00 100644 --- a/static/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.31 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.31 _ _ false diff --git a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index 40c1f5cf..d3902a71 100644 --- a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_TBE_aug-cc-pVTZ.dat b/static/data/fluo/ketene_TBE_aug-cc-pVTZ.dat index 71e0bbc2..fba28d61 100644 --- a/static/data/fluo/ketene_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 0.000 false