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 4f4428c5..8b8568e9 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 d69aadac..e4724865 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 14556b14..49fe49c0 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 ae16d5d1..332d89ab 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 fceb0dfc..3798f621 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 7ad8a4c1..8ea2d822 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 13ff495a..fcedd4dd 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 f7e7a211..814eae1b 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 5e8b35ef..f4e4ce7b 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 889e3b51..7670c3fb 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 f68bd38d..b53705b5 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 01a7927a..95cc3702 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 e9b46c17..36595d10 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 71a352ae..56be515e 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 f8ddd8e2..5a2fe685 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 4d7e32e9..39b25a89 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 ae1f2714..58de20f2 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 75f1dfb8..df0c92f5 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 af93c64a..5abba101 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 b0251691..d1bd1251 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 a17fa88c..64147f43 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 12182457..d20fb334 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 cf8b154e..cfe3cf80 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 2ee48825..a9db812d 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 496e3f63..29da742b 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_.dat b/static/data/abs/carbon_dimer_exFCI_.dat index 75f03987..f0c77858 100644 --- a/static/data/abs/carbon_dimer_exFCI_.dat +++ b/static/data/abs/carbon_dimer_exFCI_.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) 2.43 _ _ 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 e2938309..0b8ad0e8 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 a9e54e3d..547d9818 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 d9aaedea..017acaa7 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 af89dcc5..eb640bf3 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 diff --git a/static/js/data.js b/static/js/data.js index 3846ae4c..0c677d43 100644 --- a/static/js/data.js +++ b/static/js/data.js @@ -338,7 +338,7 @@ class dataFileBase { } } }); - console.assert(double.length===0,"Double found",double,dat.sourceFile) + console.assert(double.length===0,"Double found",double,dat.molecule,dat.method.toString()) for (const ex of dat.excitations) { console.assert(Number.isNaN(ex.T1.valueOf()) | ex.T1>50 | ex.isUnsafe==true,"Must be unsafe",dat,ex) }