diff --git a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat index 8b8568e9..6396bd8f 100644 --- a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.62 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat index e4724865..167fda50 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.65 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat index 49fe49c0..3dcfdedc 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat index 332d89ab..1ce68684 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.53 _ _ false diff --git a/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat b/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat index 3798f621..4a609618 100644 --- a/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.23 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat index 8ea2d822..b55fdb5a 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.28 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat index fcedd4dd..ea235976 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.24 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat index 814eae1b..3f5b467d 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.26 0 _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat index f4e4ce7b..77619d14 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat index 7670c3fb..fa7b364b 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat index b53705b5..32a1b470 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat index 95cc3702..429c3a69 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat index 36595d10..4e20c03f 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.45 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat index 56be515e..b64435ec 100644 --- a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat index 5a2fe685..6600e291 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat index 39b25a89..12bc8674 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat index 58de20f2..69f4feac 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat index df0c92f5..c345a5b1 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat index 5abba101..48516114 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat index d1bd1251..47237a46 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.39 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat index 64147f43..4cd4f2ff 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat index d20fb334..ffdaa344 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.58 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat index cfe3cf80..627d7385 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.60 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat index a9db812d..c2d77fef 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.44 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat index 29da742b..add9a0a1 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.48 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat index 0b8ad0e8..feac42f8 100644 --- a/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat index 547d9818..8a561d9c 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat index 017acaa7..2ad8c25f 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat index eb640bf3..b9346141 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false