diff --git a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat deleted file mode 100644 index 026d7dc2..00000000 --- a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : -# method : CASPT2(8,8),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 6.00 _ _ false - 1 1 A_1 1 1 \Delta _ 6.26 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.47 _ _ false - 1 1 A_1 1 3 \Delta _ 5.30 _ _ false diff --git a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat deleted file mode 100644 index bca6b5e7..00000000 --- a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : -# method : CASPT2(8,8),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 5.86 _ _ false - 1 1 A_1 1 1 \Delta _ 6.13 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false - 1 1 A_1 1 3 \Delta _ 5.21 _ _ false diff --git a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat deleted file mode 100644 index eebe3959..00000000 --- a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : Molpro -# method : PC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 5.93 _ _ false - 1 1 A_1 1 1 \Delta _ 6.22 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false - 1 1 A_1 1 3 \Delta _ 5.28 _ _ false diff --git a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat deleted file mode 100644 index 898bdaa0..00000000 --- a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : Molpro -# method : PC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 5.78 _ _ false - 1 1 A_1 1 1 \Delta _ 6.10 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false - 1 1 A_1 1 3 \Delta _ 5.19 _ _ false diff --git a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat deleted file mode 100644 index 7400cd09..00000000 --- a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : Molpro -# method : SC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 5.98 _ _ false - 1 1 A_1 1 1 \Delta _ 6.27 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.51 _ _ false - 1 1 A_1 1 3 \Delta _ 5.31 _ _ false diff --git a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat deleted file mode 100644 index 2c2de4b6..00000000 --- a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : Molpro -# method : SC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 5.83 _ _ false - 1 1 A_1 1 1 \Delta _ 6.14 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.49 _ _ false - 1 1 A_1 1 3 \Delta _ 5.23 _ _ false diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat b/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat deleted file mode 100644 index 7f541d0a..00000000 --- a/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : CASPT2(8,8),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 6.63 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.93 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat deleted file mode 100644 index 818140f9..00000000 --- a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : CASPT2(8,8),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 6.56 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.84 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat deleted file mode 100644 index ba76d9a6..00000000 --- a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : CASPT2(8,8),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 6.37 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.66 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.86 _ _ false diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat deleted file mode 100644 index 198e9170..00000000 --- a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : CASPT2(8,8),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 6.40 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.70 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.86 _ _ false diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat deleted file mode 100644 index 1cd2913b..00000000 --- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : Molpro -# method : PC-NEVPT2(8,8),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 6.56 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.91 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat deleted file mode 100644 index a38d0f71..00000000 --- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : Molpro -# method : PC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 6.49 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.81 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat deleted file mode 100644 index 2f9de7af..00000000 --- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : Molpro -# method : PC-NEVPT2(8,8),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 6.29 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.63 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat deleted file mode 100644 index 26a4bfa7..00000000 --- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : Molpro -# method : PC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 6.32 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.66 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.88 _ _ false diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat deleted file mode 100644 index d24bc664..00000000 --- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : Molpro -# method : SC-NEVPT2(8,8),6-31+G(d) -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 6.61 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.95 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.96 _ _ false diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat deleted file mode 100644 index 20b1e3e1..00000000 --- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : Molpro -# method : SC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 6.54 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.86 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.95 _ _ false diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat deleted file mode 100644 index 801adcda..00000000 --- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : Molpro -# method : SC-NEVPT2(8,8),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 6.34 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.68 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.93 _ _ false diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat deleted file mode 100644 index ac3d5382..00000000 --- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : Molpro -# method : SC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 6.37 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.71 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat deleted file mode 100644 index f64a39f3..00000000 --- a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : -# method : CASPT2(8,8),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 5.56 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.80 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.12 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.89 _ _ false diff --git a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat deleted file mode 100644 index d465cb8d..00000000 --- a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : -# method : CASPT2(8,8),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 5.43 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.68 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.11 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.81 _ _ false diff --git a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat deleted file mode 100644 index 24badd96..00000000 --- a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : Molpro -# method : PC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 5.47 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.73 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.86 _ _ false diff --git a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat deleted file mode 100644 index cb216a2a..00000000 --- a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : Molpro -# method : PC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.61 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.78 _ _ false diff --git a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat deleted file mode 100644 index 70d57028..00000000 --- a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : Molpro -# method : SC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 5.53 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.78 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.14 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.90 _ _ false diff --git a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat deleted file mode 100644 index afd177da..00000000 --- a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : Molpro -# method : SC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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^- _ 5.39 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.67 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.13 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.82 _ _ false diff --git a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat deleted file mode 100644 index acdd530a..00000000 --- a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : CASPT2(8,8),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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 2 1 \Sigma_u^- _ 5.23 _ _ false diff --git a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat deleted file mode 100644 index 91af8ceb..00000000 --- a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : CASPT2(8,8),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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 2 1 \Sigma_u^- _ 5.07 _ _ false diff --git a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat deleted file mode 100644 index 4e3e4ec5..00000000 --- a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : Molpro -# method : PC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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 2 1 \Sigma_u^- _ 5.14 _ _ false diff --git a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat deleted file mode 100644 index a23197e8..00000000 --- a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : Molpro -# method : PC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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 2 1 \Sigma_u^- _ 4.97 _ _ false diff --git a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat deleted file mode 100644 index d56becbc..00000000 --- a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : Molpro -# method : SC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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 2 1 \Sigma_u^- _ 5.17 _ _ false diff --git a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat deleted file mode 100644 index 92c37d06..00000000 --- a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : Molpro -# method : SC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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 2 1 \Sigma_u^- _ 5.01 _ _ false