diff --git a/static/data/abs/acetylene_TBE-corr.dat b/static/data/abs/acetylene_TBE-corr.dat deleted file mode 100644 index 92089f6d..00000000 --- a/static/data/abs/acetylene_TBE-corr.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 96.5 _ false - 1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 93.3 _ false - 1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 99.2 _ false - 1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 99.0 _ false - 1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 98.8 _ false diff --git a/static/data/abs/acetylene_TBE.dat b/static/data/abs/acetylene_TBE.dat deleted file mode 100644 index d38aaa1c..00000000 --- a/static/data/abs/acetylene_TBE.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 96.5 _ false - 1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 93.3 _ false - 1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 99.2 _ false - 1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 99.0 _ false - 1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 98.8 _ false diff --git a/static/data/abs/ammonia_TBE-corr.dat b/static/data/abs/ammonia_TBE-corr.dat deleted file mode 100644 index b597c396..00000000 --- a/static/data/abs/ammonia_TBE-corr.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 A_2 {\mathrm{R};n \rightarrow 3s} 6.66 93.5 0.086 false - 1 1 A_1 1 1 E {\mathrm{R};n \rightarrow 3p} 6.66 93.7 0.006 false - 1 1 A_1 1 1 A_1 {\mathrm{R};n \rightarrow 3p} 6.66 94.0 0.003 false - 1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 4s} 6.66 93.6 0.008 false - 1 1 A_1 1 3 A_2 {\mathrm{R};n \rightarrow 3s} 6.66 98.2 _ false diff --git a/static/data/abs/ammonia_TBE.dat b/static/data/abs/ammonia_TBE.dat deleted file mode 100644 index af56bcd1..00000000 --- a/static/data/abs/ammonia_TBE.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Ammonia -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 A_2 {\mathrm{R};n \rightarrow 3s} 6.59 93.5 0.086 false - 1 1 A_1 1 1 E {\mathrm{R};n \rightarrow 3p} 6.59 93.7 0.006 false - 1 1 A_1 1 1 A_1 {\mathrm{R};n \rightarrow 3p} 6.59 94.0 0.003 false - 1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 4s} 6.59 93.6 0.008 false - 1 1 A_1 1 3 A_2 {\mathrm{R};n \rightarrow 3s} 6.59 98.2 _ false diff --git a/static/data/abs/carbon_monoxyde_TBE-corr.dat b/static/data/abs/carbon_monoxyde_TBE-corr.dat deleted file mode 100644 index 249a2268..00000000 --- a/static/data/abs/carbon_monoxyde_TBE-corr.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.48 93.1 0.084 false - 1 1 A_1 1 1 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 93.3 _ false - 1 1 A_1 1 1 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 91.8 _ false - 1 1 A_1 1 1 \Sigma^+ {\mathrm{R}} 8.48 91.5 0.003 false - 1 1 A_1 2 1 \Sigma^+ {\mathrm{R}} 8.48 92.9 0.2 false - 1 1 A_1 1 1 \Pi {\mathrm{R}} 8.48 92.4 0.053 false - 1 1 A_1 1 3 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.48 98.7 _ false - 1 1 A_1 1 3 \Sigma^+ {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 98.7 _ false - 1 1 A_1 1 3 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 98.4 _ false - 1 1 A_1 1 3 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 97.5 _ false - 1 1 A_1 1 3 \Sigma^+ {\mathrm{R}} 8.48 98.0 _ false diff --git a/static/data/abs/carbon_monoxyde_TBE.dat b/static/data/abs/carbon_monoxyde_TBE.dat deleted file mode 100644 index 2dc45dee..00000000 --- a/static/data/abs/carbon_monoxyde_TBE.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.49 93.1 0.084 false - 1 1 A_1 1 1 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 93.3 _ false - 1 1 A_1 1 1 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 91.8 _ false - 1 1 A_1 1 1 \Sigma^+ {\mathrm{R}} 8.49 91.5 0.003 false - 1 1 A_1 2 1 \Sigma^+ {\mathrm{R}} 8.49 92.9 0.2 false - 1 1 A_1 1 1 \Pi {\mathrm{R}} 8.49 92.4 0.053 false - 1 1 A_1 1 3 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.49 98.7 _ false - 1 1 A_1 1 3 \Sigma^+ {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 98.7 _ false - 1 1 A_1 1 3 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 98.4 _ false - 1 1 A_1 1 3 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 97.5 _ false - 1 1 A_1 1 3 \Sigma^+ {\mathrm{R}} 8.49 98.0 _ false diff --git a/static/data/abs/diazomethane_TBE-corr.dat b/static/data/abs/diazomethane_TBE-corr.dat deleted file mode 100644 index 2e239e95..00000000 --- a/static/data/abs/diazomethane_TBE-corr.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.13 90.1 _ false - 1 1 A_1 1 1 B_1 {\mathrm{R};\pi \rightarrow 3s} 3.13 93.8 0.002 false - 1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.13 91.4 0.21 false - 1 1 A_1 1 3 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.13 97.7 _ false - 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.13 98.6 _ false - 1 1 A_1 1 3 B_1 {\mathrm{R};\pi \rightarrow 3s} 3.13 98.0 _ false - 1 1 A_1 1 3 A_1 {\mathrm{R};\pi \rightarrow 3p} 3.13 98.5 _ false diff --git a/static/data/abs/diazomethane_TBE.dat b/static/data/abs/diazomethane_TBE.dat deleted file mode 100644 index b6b9b3d0..00000000 --- a/static/data/abs/diazomethane_TBE.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.14 90.1 _ false - 1 1 A_1 1 1 B_1 {\mathrm{R};\pi \rightarrow 3s} 3.14 93.8 0.002 false - 1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.14 91.4 0.21 false - 1 1 A_1 1 3 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.14 97.7 _ false - 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.14 98.6 _ false - 1 1 A_1 1 3 B_1 {\mathrm{R};\pi \rightarrow 3s} 3.14 98.0 _ false - 1 1 A_1 1 3 A_1 {\mathrm{R};\pi \rightarrow 3p} 3.14 98.5 _ false diff --git a/static/data/abs/dinitrogen_TBE-corr.dat b/static/data/abs/dinitrogen_TBE-corr.dat deleted file mode 100644 index 235629b3..00000000 --- a/static/data/abs/dinitrogen_TBE-corr.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 \Pi_g {\mathrm{V};n \rightarrow \pi^\star} 9.33 92.6 _ false - 1 1 A_1 1 1 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 97.2 _ false - 1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 95.9 0.0 false - 1 1 A_1 1 1 \Sigma_g^+ {\mathrm{R}} 9.33 92.2 _ false - 1 1 A_1 1 1 \Pi_u {\mathrm{R}} 9.33 82.9 0.229 false - 1 1 A_1 1 1 \Sigma_u^+ {\mathrm{R}} 9.33 92.8 0.296 false - 1 1 A_1 2 1 \Pi_u {\mathrm{R}} 9.33 87.4 0.0 false - 1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 99.3 _ false - 1 1 A_1 1 3 \Pi_g {\mathrm{V};n \rightarrow \pi^\star} 9.33 98.4 _ false - 1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 99.3 _ false - 1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 98.8 _ false diff --git a/static/data/abs/dinitrogen_TBE.dat b/static/data/abs/dinitrogen_TBE.dat deleted file mode 100644 index 7d4c9ac5..00000000 --- a/static/data/abs/dinitrogen_TBE.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Dinitrogen -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 \Pi_g {\mathrm{V};n \rightarrow \pi^\star} 9.34 92.6 _ false - 1 1 A_1 1 1 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 97.2 _ false - 1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 95.9 0.0 false - 1 1 A_1 1 1 \Sigma_g^+ {\mathrm{R}} 9.34 92.2 _ false - 1 1 A_1 1 1 \Pi_u {\mathrm{R}} 9.34 82.9 0.229 false - 1 1 A_1 1 1 \Sigma_u^+ {\mathrm{R}} 9.34 92.8 0.296 false - 1 1 A_1 2 1 \Pi_u {\mathrm{R}} 9.34 87.4 0.0 false - 1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 99.3 _ false - 1 1 A_1 1 3 \Pi_g {\mathrm{V};n \rightarrow \pi^\star} 9.34 98.4 _ false - 1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 99.3 _ false - 1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 98.8 _ false diff --git a/static/data/abs/ethylene_TBE-corr.dat b/static/data/abs/ethylene_TBE-corr.dat deleted file mode 100644 index 476570c2..00000000 --- a/static/data/abs/ethylene_TBE-corr.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 B_{3u} {\mathrm{R};\pi \rightarrow 3s} 7.44 95.1 0.078 false - 1 1 A_1 1 1 B_{1u} {\mathrm{V};\pi \rightarrow \pi^\star} 7.44 95.8 0.346 false - 1 1 A_1 1 1 B_{1g} {\mathrm{R};\pi \rightarrow 3p} 7.44 95.3 _ false - 1 1 A_1 1 3 B_{1u} {\mathrm{V};\pi \rightarrow \pi^\star} 7.44 99.1 _ false - 1 1 A_1 1 3 B_{3u} {\mathrm{R};\pi \rightarrow 3s} 7.44 98.5 _ false - 1 1 A_1 1 3 B_{1g} {\mathrm{R};\pi \rightarrow 3p} 7.44 98.4 _ false diff --git a/static/data/abs/ethylene_TBE.dat b/static/data/abs/ethylene_TBE.dat deleted file mode 100644 index c0f32ace..00000000 --- a/static/data/abs/ethylene_TBE.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Ethylene -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 B_{3u} {\mathrm{R};\pi \rightarrow 3s} 7.4 95.1 0.078 false - 1 1 A_1 1 1 B_{1u} {\mathrm{V};\pi \rightarrow \pi^\star} 7.4 95.8 0.346 false - 1 1 A_1 1 1 B_{1g} {\mathrm{R};\pi \rightarrow 3p} 7.4 95.3 _ false - 1 1 A_1 1 3 B_{1u} {\mathrm{V};\pi \rightarrow \pi^\star} 7.4 99.1 _ false - 1 1 A_1 1 3 B_{3u} {\mathrm{R};\pi \rightarrow 3s} 7.4 98.5 _ false - 1 1 A_1 1 3 B_{1g} {\mathrm{R};\pi \rightarrow 3p} 7.4 98.4 _ false diff --git a/static/data/abs/formaldehyde_TBE-corr.dat b/static/data/abs/formaldehyde_TBE-corr.dat deleted file mode 100644 index f55e9deb..00000000 --- a/static/data/abs/formaldehyde_TBE-corr.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 A_2 {\mathrm{V}; n \rightarrow \pi^\star} 3.97 91.5 _ false - 1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 3s} 3.97 91.7 0.021 false - 1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 3p} 3.97 92.4 0.037 false - 1 1 A_1 1 1 A_1 {\mathrm{R};n \rightarrow 3p} 3.97 91.9 0.052 false - 1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 3p} 3.97 91.7 _ false - 1 1 A_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}3.97 90.8 0.001 false - 1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.97 90.4 0.135 false - 1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 3.97 98.1 _ false - 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.97 99.0 _ false - 1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 3s} 3.97 97.1 _ false - 1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 3p} 3.97 97.4 _ false - 1 1 A_1 1 3 A_1 {\mathrm{R};n \rightarrow 3p} 3.97 97.2 _ false - 1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 3d} 3.97 97.9 _ false diff --git a/static/data/abs/formaldehyde_TBE.dat b/static/data/abs/formaldehyde_TBE.dat deleted file mode 100644 index 7dc32d82..00000000 --- a/static/data/abs/formaldehyde_TBE.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 A_2 {\mathrm{V}; n \rightarrow \pi^\star} 3.98 91.5 _ false - 1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 3s} 3.98 91.7 0.021 false - 1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 3p} 3.98 92.4 0.037 false - 1 1 A_1 1 1 A_1 {\mathrm{R};n \rightarrow 3p} 3.98 91.9 0.052 false - 1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 3p} 3.98 91.7 _ false - 1 1 A_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}3.98 90.8 0.001 false - 1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.98 90.4 0.135 false - 1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 3.98 98.1 _ false - 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.98 99.0 _ false - 1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 3s} 3.98 97.1 _ false - 1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 3p} 3.98 97.4 _ false - 1 1 A_1 1 3 A_1 {\mathrm{R};n \rightarrow 3p} 3.98 97.2 _ false - 1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 3d} 3.98 97.9 _ false diff --git a/static/data/abs/formamide_TBE-corr.dat b/static/data/abs/formamide_TBE-corr.dat deleted file mode 100644 index a4265a49..00000000 --- a/static/data/abs/formamide_TBE-corr.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 5.63 90.8 0.0 false - 1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3s} 5.63 88.6 0.001 false - 1 1 A_1 1 1 A' {\mathrm{V};\pi \rightarrow \pi^\star} 5.63 89.3 0.251 false - 1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3p} 5.63 89.6 0.111 false - 1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} 5.63 97.7 _ false - 1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pi^\star} 5.63 98.2 _ false diff --git a/static/data/abs/formamide_TBE.dat b/static/data/abs/formamide_TBE.dat deleted file mode 100644 index 72943bdd..00000000 --- a/static/data/abs/formamide_TBE.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 90.8 0.0 false - 1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3s} _ 88.6 0.001 false - 1 1 A_1 1 1 A' {\mathrm{V};\pi \rightarrow \pi^\star} _ 89.3 0.251 false - 1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3p} _ 89.6 0.111 false - 1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 97.7 _ false - 1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pi^\star} _ 98.2 _ false diff --git a/static/data/abs/ketene_TBE-corr.dat b/static/data/abs/ketene_TBE-corr.dat deleted file mode 100644 index bb5434ca..00000000 --- a/static/data/abs/ketene_TBE-corr.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.86 91.0 _ false - 1 1 A_1 1 1 B_1 {\mathrm{R};n \rightarrow 3s} 3.86 93.9 0.035 false - 1 1 A_1 1 1 A_2 {\mathrm{R};\pi \rightarrow 3p} 3.86 94.4 _ false - 1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 3.86 91.0 _ false - 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.86 98.6 _ false - 1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 3s} 3.86 98.1 _ false - 1 1 A_1 1 3 A_2 {\mathrm{R};\pi \rightarrow 3p} 3.86 94.4 _ false diff --git a/static/data/abs/ketene_TBE.dat b/static/data/abs/ketene_TBE.dat deleted file mode 100644 index 12eab147..00000000 --- a/static/data/abs/ketene_TBE.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.86 91.0 _ false - 1 1 A_1 1 1 B_1 {\mathrm{R};n \rightarrow 3s} 3.86 93.9 0.035 false - 1 1 A_1 1 1 A_2 {\mathrm{R};\pi \rightarrow 3p} 3.86 94.4 _ false - 1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 3.86 91.0 _ false - 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.86 98.6 _ false - 1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 3s} 3.86 98.1 _ false - 1 1 A_1 1 3 A_2 {\mathrm{R};\pi \rightarrow 3p} 3.86 94.4 _ false diff --git a/static/data/abs/thioformaldehyde_TBE-corr.dat b/static/data/abs/thioformaldehyde_TBE-corr.dat deleted file mode 100644 index a6d5bfb0..00000000 --- a/static/data/abs/thioformaldehyde_TBE-corr.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : -# method : TBE-corr -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 A_2 {\mathrm{V};n \rightarrow \pi^\star} 2.2 89.3 _ false - 1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 4s} 2.2 92.3 0.012 false - 1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.2 90.8 0.178 false - 1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 2.2 97.7 _ false - 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.2 98.9 _ false - 1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 4s} 2.2 97.6 _ false diff --git a/static/data/abs/thioformaldehyde_TBE.dat b/static/data/abs/thioformaldehyde_TBE.dat deleted file mode 100644 index cb1d4333..00000000 --- a/static/data/abs/thioformaldehyde_TBE.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : -# method : TBE -# geom : -# DOI : 10.1021/acs.jctc.8b00406 - -# 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_1 1 1 A_2 {\mathrm{V};n \rightarrow \pi^\star} 2.22 89.3 _ false - 1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 4s} 2.22 92.3 0.012 false - 1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.22 90.8 0.178 false - 1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 2.22 97.7 _ false - 1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.22 98.9 _ false - 1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 4s} 2.22 97.6 _ false diff --git a/static/data/abs/acetaldehyde_TBE-corr.dat b/static/data/test/abs/acetaldehyde_TBE-corr.dat similarity index 69% rename from static/data/abs/acetaldehyde_TBE-corr.dat rename to static/data/test/abs/acetaldehyde_TBE-corr.dat index 7aa2fc82..2f5af9fb 100644 --- a/static/data/abs/acetaldehyde_TBE-corr.dat +++ b/static/data/test/abs/acetaldehyde_TBE-corr.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 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 4.31 91.3 0.0 false - 1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} 4.31 97.9 _ false + 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false + 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 97.9 _ false diff --git a/static/data/abs/acetaldehyde_TBE.dat b/static/data/test/abs/acetaldehyde_TBE.dat similarity index 69% rename from static/data/abs/acetaldehyde_TBE.dat rename to static/data/test/abs/acetaldehyde_TBE.dat index 2103a84d..fd0cd442 100644 --- a/static/data/abs/acetaldehyde_TBE.dat +++ b/static/data/test/abs/acetaldehyde_TBE.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 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 4.31 91.3 0.0 false - 1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} 4.31 97.9 _ false + 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false + 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 97.9 _ false diff --git a/static/data/test/abs/acetylene_TBE-corr.dat b/static/data/test/abs/acetylene_TBE-corr.dat new file mode 100644 index 00000000..badc9829 --- /dev/null +++ b/static/data/test/abs/acetylene_TBE-corr.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 96.5 _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 93.3 _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.2 _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.0 _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 98.8 _ false diff --git a/static/data/test/abs/acetylene_TBE.dat b/static/data/test/abs/acetylene_TBE.dat new file mode 100644 index 00000000..5eeaab48 --- /dev/null +++ b/static/data/test/abs/acetylene_TBE.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 96.5 _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 93.3 _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.2 _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.0 _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 98.8 _ false diff --git a/static/data/test/abs/ammonia_TBE-corr.dat b/static/data/test/abs/ammonia_TBE-corr.dat new file mode 100644 index 00000000..44030e78 --- /dev/null +++ b/static/data/test/abs/ammonia_TBE-corr.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 93.5 0.086 false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 6.66 93.7 0.006 false + 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.66 94.0 0.003 false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 6.66 93.6 0.008 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 98.2 _ false diff --git a/static/data/test/abs/ammonia_TBE.dat b/static/data/test/abs/ammonia_TBE.dat new file mode 100644 index 00000000..f3cfd076 --- /dev/null +++ b/static/data/test/abs/ammonia_TBE.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 93.5 0.086 false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 6.59 93.7 0.006 false + 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.59 94.0 0.003 false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 6.59 93.6 0.008 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 98.2 _ false diff --git a/static/data/test/abs/carbon_monoxyde_TBE-corr.dat b/static/data/test/abs/carbon_monoxyde_TBE-corr.dat new file mode 100644 index 00000000..cfb501bc --- /dev/null +++ b/static/data/test/abs/carbon_monoxyde_TBE-corr.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxyde +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.084 false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 93.3 _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 91.8 _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 8.48 91.5 0.003 false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 8.48 92.9 0.2 false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 8.48 92.4 0.053 false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 98.7 _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 98.7 _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 98.4 _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 97.5 _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 8.48 98.0 _ false diff --git a/static/data/test/abs/carbon_monoxyde_TBE.dat b/static/data/test/abs/carbon_monoxyde_TBE.dat new file mode 100644 index 00000000..0766d36c --- /dev/null +++ b/static/data/test/abs/carbon_monoxyde_TBE.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxyde +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.084 false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 93.3 _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 91.8 _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 8.49 91.5 0.003 false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 8.49 92.9 0.2 false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 8.49 92.4 0.053 false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 98.7 _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.4 _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 97.5 _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 8.49 98.0 _ false diff --git a/static/data/abs/cyclopropene_TBE-corr.dat b/static/data/test/abs/cyclopropene_TBE-corr.dat similarity index 54% rename from static/data/abs/cyclopropene_TBE-corr.dat rename to static/data/test/abs/cyclopropene_TBE-corr.dat index bbf23ba6..f882d0d8 100644 --- a/static/data/abs/cyclopropene_TBE-corr.dat +++ b/static/data/test/abs/cyclopropene_TBE-corr.dat @@ -8,7 +8,7 @@ # 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_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}6.68 92.8 0.001 false - 1 1 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} 6.68 95.1 0.071 false - 1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} 6.68 98.0 _ false - 1 1 A_1 1 3 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}6.68 98.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 92.8 0.001 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 95.1 0.071 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 98.0 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 98.9 _ false diff --git a/static/data/abs/cyclopropene_TBE.dat b/static/data/test/abs/cyclopropene_TBE.dat similarity index 54% rename from static/data/abs/cyclopropene_TBE.dat rename to static/data/test/abs/cyclopropene_TBE.dat index cee27e02..2ece52b9 100644 --- a/static/data/abs/cyclopropene_TBE.dat +++ b/static/data/test/abs/cyclopropene_TBE.dat @@ -8,7 +8,7 @@ # 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_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}_ 92.8 0.001 false - 1 1 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} _ 95.1 0.071 false - 1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} _ 98.0 _ false - 1 1 A_1 1 3 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}_ 98.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)_ 92.8 0.001 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 95.1 0.071 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.0 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)_ 98.9 _ false diff --git a/static/data/test/abs/diazomethane_TBE-corr.dat b/static/data/test/abs/diazomethane_TBE-corr.dat new file mode 100644 index 00000000..f6d0c54c --- /dev/null +++ b/static/data/test/abs/diazomethane_TBE-corr.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.13 93.8 0.002 false + 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 91.4 0.21 false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.13 98.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 3.13 98.5 _ false diff --git a/static/data/test/abs/diazomethane_TBE.dat b/static/data/test/abs/diazomethane_TBE.dat new file mode 100644 index 00000000..8b053c69 --- /dev/null +++ b/static/data/test/abs/diazomethane_TBE.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.14 93.8 0.002 false + 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 91.4 0.21 false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.14 98.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 3.14 98.5 _ false diff --git a/static/data/test/abs/dinitrogen_TBE-corr.dat b/static/data/test/abs/dinitrogen_TBE-corr.dat new file mode 100644 index 00000000..84b9a7bc --- /dev/null +++ b/static/data/test/abs/dinitrogen_TBE-corr.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 97.2 _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 95.9 0.0 false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 9.33 92.2 _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 9.33 82.9 0.229 false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 9.33 92.8 0.296 false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 9.33 87.4 0.0 false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 99.3 _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 98.4 _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 99.3 _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 98.8 _ false diff --git a/static/data/test/abs/dinitrogen_TBE.dat b/static/data/test/abs/dinitrogen_TBE.dat new file mode 100644 index 00000000..c3d6945c --- /dev/null +++ b/static/data/test/abs/dinitrogen_TBE.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 97.2 _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 95.9 0.0 false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 9.34 92.2 _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 9.34 82.9 0.229 false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 9.34 92.8 0.296 false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 9.34 87.4 0.0 false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 99.3 _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 98.4 _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 99.3 _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 98.8 _ false diff --git a/static/data/test/abs/ethylene_TBE-corr.dat b/static/data/test/abs/ethylene_TBE-corr.dat new file mode 100644 index 00000000..847da031 --- /dev/null +++ b/static/data/test/abs/ethylene_TBE-corr.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 95.1 0.078 false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 95.8 0.346 false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.44 95.3 _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 99.1 _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 98.5 _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.44 98.4 _ false diff --git a/static/data/test/abs/ethylene_TBE.dat b/static/data/test/abs/ethylene_TBE.dat new file mode 100644 index 00000000..6fbf967c --- /dev/null +++ b/static/data/test/abs/ethylene_TBE.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.4 95.1 0.078 false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.4 95.8 0.346 false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.4 95.3 _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.4 99.1 _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.4 98.5 _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.4 98.4 _ false diff --git a/static/data/test/abs/formaldehyde_TBE-corr.dat b/static/data/test/abs/formaldehyde_TBE-corr.dat new file mode 100644 index 00000000..a01dfced --- /dev/null +++ b/static/data/test/abs/formaldehyde_TBE-corr.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 91.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 3.97 91.7 0.021 false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 3.97 92.4 0.037 false + 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 3.97 91.9 0.052 false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 3.97 91.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)3.97 90.8 0.001 false + 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 90.4 0.135 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.97 98.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 99.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 3.97 97.1 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 3.97 97.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 3.97 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 3.97 97.9 _ false diff --git a/static/data/test/abs/formaldehyde_TBE.dat b/static/data/test/abs/formaldehyde_TBE.dat new file mode 100644 index 00000000..0c8c6d0c --- /dev/null +++ b/static/data/test/abs/formaldehyde_TBE.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 91.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 3.98 91.7 0.021 false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 3.98 92.4 0.037 false + 1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 3.98 91.9 0.052 false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 3.98 91.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)3.98 90.8 0.001 false + 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 90.4 0.135 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 98.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 99.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 3.98 97.1 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 3.98 97.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 3.98 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 3.98 97.9 _ false diff --git a/static/data/test/abs/formamide_TBE-corr.dat b/static/data/test/abs/formamide_TBE-corr.dat new file mode 100644 index 00000000..e4cfb91a --- /dev/null +++ b/static/data/test/abs/formamide_TBE-corr.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.0 false + 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 5.63 88.6 0.001 false + 1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 89.3 0.251 false + 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 5.63 89.6 0.111 false + 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.63 97.7 _ false + 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 98.2 _ false diff --git a/static/data/test/abs/formamide_TBE.dat b/static/data/test/abs/formamide_TBE.dat new file mode 100644 index 00000000..30282b27 --- /dev/null +++ b/static/data/test/abs/formamide_TBE.dat @@ -0,0 +1,16 @@ +# Molecule : Formamide +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 90.8 0.0 false + 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) _ 88.6 0.001 false + 1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) _ 89.3 0.251 false + 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) _ 89.6 0.111 false + 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 97.7 _ false + 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.2 _ false diff --git a/static/data/abs/hydrogen_chloride_TBE-corr.dat b/static/data/test/abs/hydrogen_chloride_TBE-corr.dat similarity index 82% rename from static/data/abs/hydrogen_chloride_TBE-corr.dat rename to static/data/test/abs/hydrogen_chloride_TBE-corr.dat index f8e802a9..f3bd6785 100644 --- a/static/data/abs/hydrogen_chloride_TBE-corr.dat +++ b/static/data/test/abs/hydrogen_chloride_TBE-corr.dat @@ -8,4 +8,4 @@ # 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_1 1 1 \Pi {\mathrm{CT}} 7.86 94.3 0.056 false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.86 94.3 0.056 false diff --git a/static/data/abs/hydrogen_chloride_TBE.dat b/static/data/test/abs/hydrogen_chloride_TBE.dat similarity index 81% rename from static/data/abs/hydrogen_chloride_TBE.dat rename to static/data/test/abs/hydrogen_chloride_TBE.dat index fbaab74f..e82bf290 100644 --- a/static/data/abs/hydrogen_chloride_TBE.dat +++ b/static/data/test/abs/hydrogen_chloride_TBE.dat @@ -8,4 +8,4 @@ # 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_1 1 1 \Pi {\mathrm{CT}} 7.84 94.3 0.056 false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false diff --git a/static/data/abs/hydrogen_sulfide_TBE-corr.dat b/static/data/test/abs/hydrogen_sulfide_TBE-corr.dat similarity index 55% rename from static/data/abs/hydrogen_sulfide_TBE-corr.dat rename to static/data/test/abs/hydrogen_sulfide_TBE-corr.dat index 198e4d8c..31df4b0e 100644 --- a/static/data/abs/hydrogen_sulfide_TBE-corr.dat +++ b/static/data/test/abs/hydrogen_sulfide_TBE-corr.dat @@ -8,7 +8,7 @@ # 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_1 1 1 A_2 {\mathrm{R};n \rightarrow 4p} 6.1 94.6 _ false - 1 1 A_1 1 1 B_1 {\mathrm{R};n \rightarrow 4s} 6.1 94.3 0.063 false - 1 1 A_1 1 3 A_2 {\mathrm{R};n \rightarrow 4p} 6.1 98.7 _ false - 1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 4s} 6.1 98.4 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.1 94.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.1 94.3 0.063 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.1 98.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 6.1 98.4 _ false diff --git a/static/data/abs/hydrogen_sulfide_TBE.dat b/static/data/test/abs/hydrogen_sulfide_TBE.dat similarity index 54% rename from static/data/abs/hydrogen_sulfide_TBE.dat rename to static/data/test/abs/hydrogen_sulfide_TBE.dat index c8453fe4..2fd02004 100644 --- a/static/data/abs/hydrogen_sulfide_TBE.dat +++ b/static/data/test/abs/hydrogen_sulfide_TBE.dat @@ -8,7 +8,7 @@ # 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_1 1 1 A_2 {\mathrm{R};n \rightarrow 4p} 6.18 94.6 _ false - 1 1 A_1 1 1 B_1 {\mathrm{R};n \rightarrow 4s} 6.18 94.3 0.063 false - 1 1 A_1 1 3 A_2 {\mathrm{R};n \rightarrow 4p} 6.18 98.7 _ false - 1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 4s} 6.18 98.4 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 94.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 94.3 0.063 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 98.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 98.4 _ false diff --git a/static/data/test/abs/ketene_TBE-corr.dat b/static/data/test/abs/ketene_TBE-corr.dat new file mode 100644 index 00000000..046daa09 --- /dev/null +++ b/static/data/test/abs/ketene_TBE-corr.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 3.86 93.9 0.035 false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 3.86 94.4 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.86 91.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 3.86 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 3.86 94.4 _ false diff --git a/static/data/test/abs/ketene_TBE.dat b/static/data/test/abs/ketene_TBE.dat new file mode 100644 index 00000000..4bd40e4c --- /dev/null +++ b/static/data/test/abs/ketene_TBE.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 3.86 93.9 0.035 false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 3.86 94.4 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.86 91.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 3.86 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 3.86 94.4 _ false diff --git a/static/data/abs/methanimine_TBE-corr.dat b/static/data/test/abs/methanimine_TBE-corr.dat similarity index 69% rename from static/data/abs/methanimine_TBE-corr.dat rename to static/data/test/abs/methanimine_TBE-corr.dat index 5b98feee..79479653 100644 --- a/static/data/abs/methanimine_TBE-corr.dat +++ b/static/data/test/abs/methanimine_TBE-corr.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 A_1 1 1 A'' {\mathrm{V}; n \rightarrow \pi^\star} 5.21 90.7 0.003 false - 1 1 A_1 1 3 A'' {\mathrm{V}; n \rightarrow \pi^\star} 5.21 98.1 _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.21 98.1 _ false diff --git a/static/data/abs/methanimine_TBE.dat b/static/data/test/abs/methanimine_TBE.dat similarity index 69% rename from static/data/abs/methanimine_TBE.dat rename to static/data/test/abs/methanimine_TBE.dat index 27708e43..3dcc38b4 100644 --- a/static/data/abs/methanimine_TBE.dat +++ b/static/data/test/abs/methanimine_TBE.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 A_1 1 1 A'' {\mathrm{V}; n \rightarrow \pi^\star} 5.23 90.7 0.003 false - 1 1 A_1 1 3 A'' {\mathrm{V}; n \rightarrow \pi^\star} 5.23 98.1 _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.23 98.1 _ false diff --git a/static/data/abs/nitrosomethane_TBE-corr.dat b/static/data/test/abs/nitrosomethane_TBE-corr.dat similarity index 50% rename from static/data/abs/nitrosomethane_TBE-corr.dat rename to static/data/test/abs/nitrosomethane_TBE-corr.dat index d554627c..c259f546 100644 --- a/static/data/abs/nitrosomethane_TBE-corr.dat +++ b/static/data/test/abs/nitrosomethane_TBE-corr.dat @@ -8,8 +8,8 @@ # 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_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 1.95 93.0 0.0 false - 1 1 A_1 1 1 A' {\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star}1.95 2.5 0.0 false - 1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3s/3p} 1.95 90.8 0.006 false - 1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} 1.95 98.4 _ false - 1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pi^\star} 1.95 98.9 _ false + 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.0 false + 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)1.95 2.5 0.0 false + 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 1.95 90.8 0.006 false + 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.95 98.4 _ false + 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 1.95 98.9 _ false diff --git a/static/data/abs/nitrosomethane_TBE.dat b/static/data/test/abs/nitrosomethane_TBE.dat similarity index 50% rename from static/data/abs/nitrosomethane_TBE.dat rename to static/data/test/abs/nitrosomethane_TBE.dat index 14f8714d..d642fa23 100644 --- a/static/data/abs/nitrosomethane_TBE.dat +++ b/static/data/test/abs/nitrosomethane_TBE.dat @@ -8,8 +8,8 @@ # 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_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 93.0 0.0 false - 1 1 A_1 1 1 A' {\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star}_ 2.5 0.0 false - 1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3s/3p} _ 90.8 0.006 false - 1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 98.4 _ false - 1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pi^\star} _ 98.9 _ false + 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 93.0 0.0 false + 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)_ 2.5 0.0 false + 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) _ 90.8 0.006 false + 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 98.4 _ false + 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.9 _ false diff --git a/static/data/abs/streptocyanine-c1_TBE-corr.dat b/static/data/test/abs/streptocyanine-c1_TBE-corr.dat similarity index 70% rename from static/data/abs/streptocyanine-c1_TBE-corr.dat rename to static/data/test/abs/streptocyanine-c1_TBE-corr.dat index 8fa271f3..34ffa775 100644 --- a/static/data/abs/streptocyanine-c1_TBE-corr.dat +++ b/static/data/test/abs/streptocyanine-c1_TBE-corr.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 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} 7.12 88.7 0.347 false - 1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} 7.12 98.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 88.7 0.347 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 98.3 _ false diff --git a/static/data/abs/streptocyanine-c1_TBE.dat b/static/data/test/abs/streptocyanine-c1_TBE.dat similarity index 69% rename from static/data/abs/streptocyanine-c1_TBE.dat rename to static/data/test/abs/streptocyanine-c1_TBE.dat index 782ad1c8..b2652eac 100644 --- a/static/data/abs/streptocyanine-c1_TBE.dat +++ b/static/data/test/abs/streptocyanine-c1_TBE.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 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} _ 88.7 0.347 false - 1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} _ 98.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 88.7 0.347 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.3 _ false diff --git a/static/data/test/abs/thioformaldehyde_TBE-corr.dat b/static/data/test/abs/thioformaldehyde_TBE-corr.dat new file mode 100644 index 00000000..4baa4d1b --- /dev/null +++ b/static/data/test/abs/thioformaldehyde_TBE-corr.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : TBE-corr +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.2 89.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 2.2 92.3 0.012 false + 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.2 90.8 0.178 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.2 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.2 98.9 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 2.2 97.6 _ false diff --git a/static/data/test/abs/thioformaldehyde_TBE.dat b/static/data/test/abs/thioformaldehyde_TBE.dat new file mode 100644 index 00000000..93be31d6 --- /dev/null +++ b/static/data/test/abs/thioformaldehyde_TBE.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : TBE +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# 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_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 2.22 92.3 0.012 false + 1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 90.8 0.178 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 98.9 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 2.22 97.6 _ false diff --git a/static/data/fluo/acetylene_TBE-corr.dat b/static/data/test/fluo/acetylene_TBE-corr.dat similarity index 69% rename from static/data/fluo/acetylene_TBE-corr.dat rename to static/data/test/fluo/acetylene_TBE-corr.dat index fad86c96..fe8ed6d4 100644 --- a/static/data/fluo/acetylene_TBE-corr.dat +++ b/static/data/test/fluo/acetylene_TBE-corr.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u {\mathrm{V};\pi \rightarrow \pi^\star} 3.63 95.6 _ false - 1 1 A_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.63 95.5 _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.5 _ false diff --git a/static/data/fluo/acetylene_TBE.dat b/static/data/test/fluo/acetylene_TBE.dat similarity index 69% rename from static/data/fluo/acetylene_TBE.dat rename to static/data/test/fluo/acetylene_TBE.dat index daf59972..39e281d9 100644 --- a/static/data/fluo/acetylene_TBE.dat +++ b/static/data/test/fluo/acetylene_TBE.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 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} 3.64 95.5 _ false + 1 1 A_1 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) 3.64 95.5 _ false diff --git a/static/data/fluo/diazomethane_TBE-corr.dat b/static/data/test/fluo/diazomethane_TBE-corr.dat similarity index 81% rename from static/data/fluo/diazomethane_TBE-corr.dat rename to static/data/test/fluo/diazomethane_TBE-corr.dat index 1079360d..bc4eb309 100644 --- a/static/data/fluo/diazomethane_TBE-corr.dat +++ b/static/data/test/fluo/diazomethane_TBE-corr.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pi^\star} 0.7 87.4 _ false + 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.7 87.4 _ false diff --git a/static/data/fluo/diazomethane_TBE.dat b/static/data/test/fluo/diazomethane_TBE.dat similarity index 81% rename from static/data/fluo/diazomethane_TBE.dat rename to static/data/test/fluo/diazomethane_TBE.dat index fa027d74..695c65ee 100644 --- a/static/data/fluo/diazomethane_TBE.dat +++ b/static/data/test/fluo/diazomethane_TBE.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pi^\star} 0.71 87.4 _ false + 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false diff --git a/static/data/fluo/formaldehyde_TBE-corr.dat b/static/data/test/fluo/formaldehyde_TBE-corr.dat similarity index 81% rename from static/data/fluo/formaldehyde_TBE-corr.dat rename to static/data/test/fluo/formaldehyde_TBE-corr.dat index a88206ba..88e6679f 100644 --- a/static/data/fluo/formaldehyde_TBE-corr.dat +++ b/static/data/test/fluo/formaldehyde_TBE-corr.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 2.8 87.8 _ false + 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.8 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE.dat b/static/data/test/fluo/formaldehyde_TBE.dat similarity index 81% rename from static/data/fluo/formaldehyde_TBE.dat rename to static/data/test/fluo/formaldehyde_TBE.dat index 34d20ecb..5b61edd1 100644 --- a/static/data/fluo/formaldehyde_TBE.dat +++ b/static/data/test/fluo/formaldehyde_TBE.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 2.8 87.8 _ false + 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.8 87.8 _ false diff --git a/static/data/fluo/ketene_TBE-corr.dat b/static/data/test/fluo/ketene_TBE-corr.dat similarity index 81% rename from static/data/fluo/ketene_TBE-corr.dat rename to static/data/test/fluo/ketene_TBE-corr.dat index c24e95b6..3630b2fd 100644 --- a/static/data/fluo/ketene_TBE-corr.dat +++ b/static/data/test/fluo/ketene_TBE-corr.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pi^\star} 1.0 87.9 _ false + 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.0 87.9 _ false diff --git a/static/data/fluo/ketene_TBE.dat b/static/data/test/fluo/ketene_TBE.dat similarity index 81% rename from static/data/fluo/ketene_TBE.dat rename to static/data/test/fluo/ketene_TBE.dat index d57af717..cc22ead1 100644 --- a/static/data/fluo/ketene_TBE.dat +++ b/static/data/test/fluo/ketene_TBE.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pi^\star} 1.0 87.9 _ false + 1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.0 87.9 _ false diff --git a/static/data/fluo/nitrosomethane_TBE-corr.dat b/static/data/test/fluo/nitrosomethane_TBE-corr.dat similarity index 81% rename from static/data/fluo/nitrosomethane_TBE-corr.dat rename to static/data/test/fluo/nitrosomethane_TBE-corr.dat index 42a69e6a..bb9daf60 100644 --- a/static/data/fluo/nitrosomethane_TBE-corr.dat +++ b/static/data/test/fluo/nitrosomethane_TBE-corr.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 1.66 92.7 _ false + 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_TBE.dat b/static/data/test/fluo/nitrosomethane_TBE.dat similarity index 81% rename from static/data/fluo/nitrosomethane_TBE.dat rename to static/data/test/fluo/nitrosomethane_TBE.dat index 69d6bab1..d65a7eb0 100644 --- a/static/data/fluo/nitrosomethane_TBE.dat +++ b/static/data/test/fluo/nitrosomethane_TBE.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 92.7 _ false + 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 92.7 _ false diff --git a/static/data/fluo/thioformaldehyde_TBE-corr.dat b/static/data/test/fluo/thioformaldehyde_TBE-corr.dat similarity index 82% rename from static/data/fluo/thioformaldehyde_TBE-corr.dat rename to static/data/test/fluo/thioformaldehyde_TBE-corr.dat index c8c221ab..11b203d6 100644 --- a/static/data/fluo/thioformaldehyde_TBE-corr.dat +++ b/static/data/test/fluo/thioformaldehyde_TBE-corr.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 {\mathrm{V};n \rightarrow \pi^\star} 1.94 87.2 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 87.2 _ false diff --git a/static/data/fluo/thioformaldehyde_TBE.dat b/static/data/test/fluo/thioformaldehyde_TBE.dat similarity index 81% rename from static/data/fluo/thioformaldehyde_TBE.dat rename to static/data/test/fluo/thioformaldehyde_TBE.dat index 672a0c34..5d49feed 100644 --- a/static/data/fluo/thioformaldehyde_TBE.dat +++ b/static/data/test/fluo/thioformaldehyde_TBE.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 {\mathrm{V};n \rightarrow \pi^\star} 1.95 87.2 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false diff --git a/static/js/data.js b/static/js/data.js index a409bf86..42799ecf 100644 --- a/static/js/data.js +++ b/static/js/data.js @@ -173,10 +173,10 @@ class dataFileBase { this.sourceFile=null } get isTBE(){ - return this.method.name.test(/^TBE/) + return /^TBE/.test(this.method.name) } get isCorrected(){ - return this.method.name.test(/corr$/) + return /corr$/.test(this.method.name) } static async loadAsync(file) { switch (trueTypeOf(file)) { @@ -231,7 +231,7 @@ class dataFileBase { } } function readrow(line) { - var vals = line.match(/{[^\}]+}|\S+/g); + var vals = line.match(/([^\)]+)|\S+/g); while (vals.length < 8) { vals.push(null); } @@ -247,7 +247,6 @@ class dataFileBase { } } var val=((vals.length>=7+hasType) ? parseFloat(vals[6+hasType], 10): NaN) - var cor=((vals.length>=8+hasType) ? parseFloat(vals[7+hasType], 10): NaN) var oscilatorForces=((vals.length>=9+hasType) ? parseFloat(vals[8+hasType],10): NaN) var T1=((vals.length>=10+hasType) ? parseFloat(vals[9+hasType],10): NaN) var isUnsafe=((vals.length>=11+hasType) ? parseFloat(vals[10+hasType],10): false) diff --git a/tools/lib/data.py b/tools/lib/data.py index 5d31dd83..86dee542 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -198,7 +198,7 @@ class dataFileBase(object): ex.initial.symetry, str(ex.final.number), str(ex.final.multiplicity), - ex.final.symetry,"{"+str(ex.type)+"}" if ex.type is not None else "_", + ex.final.symetry,"("+str(ex.type)+")" if ex.type is not None else "_", str(ex.value) if ex.value is not None else "_", str(ex.T1) if ex.T1 is not None else "_", str(ex.oscilatorForces) if ex.oscilatorForces is not None else "_",