diff --git a/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat b/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat index 3bdcf6f8..43e9d8a4 100644 --- a/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false diff --git a/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat b/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat index db8eb0d3..4044b1de 100644 --- a/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_exFCI_aug-cc-pVDZ_double.dat deleted file mode 100644 index 82fe3fe4..00000000 --- a/static/data/abs/benzene_exFCI_aug-cc-pVDZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : -# method : exFCI,aug-cc-pVDZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.22 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_exFCI_aug-cc-pVQZ_double.dat deleted file mode 100644 index 56913de4..00000000 --- a/static/data/abs/benzene_exFCI_aug-cc-pVQZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : -# method : exFCI,aug-cc-pVQZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.11 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_exFCI_aug-cc-pVTZ_double.dat deleted file mode 100644 index 7481fead..00000000 --- a/static/data/abs/benzene_exFCI_aug-cc-pVTZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : -# method : exFCI,aug-cc-pVTZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.15 _ _ false diff --git a/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat b/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat index 9c58040e..fde2ae62 100644 --- a/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat index 7e93ff15..3fbe874c 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.51 _ _ false diff --git a/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat b/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat index ce044968..debc4ac8 100644 --- a/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.29 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat index 4a213e77..d852a198 100644 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.51 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.21 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVQZ_double.dat deleted file mode 100644 index 88162073..00000000 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVQZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Butadiene -# Comment : -# code : -# method : exFCI,aug-cc-pVQZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.06 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVTZ_double.dat deleted file mode 100644 index 8e91b12c..00000000 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVTZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Butadiene -# Comment : -# code : -# method : exFCI,aug-cc-pVTZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.09 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat index 4509a961..f6822ed7 100644 --- a/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat @@ -10,4 +10,3 @@ # 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^+ 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_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat index c77a5477..a80a636e 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat @@ -10,4 +10,3 @@ # 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^+ 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_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat index c9a0c78c..8b146394 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat @@ -10,4 +10,3 @@ # 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^+ 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_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat index 04ab4bd8..f126da25 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat @@ -10,4 +10,3 @@ # 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^+ 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/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat index bf1687ee..75c4dbba 100644 --- a/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat @@ -10,4 +10,3 @@ # 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) 5.27 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.93 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.38 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat index c7f4a77b..821b1150 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat @@ -10,4 +10,3 @@ # 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) 5.21 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.88 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.07 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat index ea0b4da9..c2604cae 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat @@ -10,4 +10,3 @@ # 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) 5.22 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.92 _ _ false diff --git a/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat b/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat index 3be14aee..0a127af2 100644 --- a/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.38 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat index 9959fa38..a04ded15 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat index e5e0228e..252fc647 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.92 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat index 4d3e448a..84320375 100644 --- a/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat index 9aca7c8a..60b318c1 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat index d344d44d..5656db9b 100644 --- a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 0 _ false - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.78 65 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat index c577ac10..5421ed1a 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 1 _ false - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.77 67 _ false diff --git a/static/data/abs/hexatriene_exFCI_6-31+G(d)_double.dat b/static/data/abs/hexatriene_exFCI_6-31+G(d)_double.dat deleted file mode 100644 index 61725099..00000000 --- a/static/data/abs/hexatriene_exFCI_6-31+G(d)_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hexatriene -# Comment : -# code : -# method : exFCI,6-31+G(d) -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.86 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ_double.dat deleted file mode 100644 index 746e54d8..00000000 --- a/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hexatriene -# Comment : -# code : -# method : exFCI,aug-cc-pVDZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.84 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ_double.dat deleted file mode 100644 index 3c7f23a2..00000000 --- a/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hexatriene -# Comment : -# code : -# method : exFCI,aug-cc-pVTZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.76 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat index 93b3b907..7684d509 100644 --- a/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat index 917e8940..e6c8afdf 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.84 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ_double.dat deleted file mode 100644 index 417a43e7..00000000 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : -# method : exFCI,aug-cc-pVQZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat index b9b4811b..b1da6907 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat index 13f8f0cf..cde1f952 100644 --- a/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.28 0 _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat index ebddd2f2..326f9542 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.25 0 _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat index 0c38bdc0..54de99d8 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false diff --git a/static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat deleted file mode 100644 index a9f9e804..00000000 --- a/static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : -# method : CCSDT,6-31+G(d) -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat deleted file mode 100644 index d633563b..00000000 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : -# method : CCSDT,aug-cc-pVDZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false