diff --git a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aa4299a9 --- /dev/null +++ b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2a845e06 --- /dev/null +++ b/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d2f7190c --- /dev/null +++ b/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ false diff --git a/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c6454b60 --- /dev/null +++ b/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ false diff --git a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c762936a --- /dev/null +++ b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.54 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..da3a8284 --- /dev/null +++ b/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.51 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1f489c3b --- /dev/null +++ b/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetone +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.40 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 _ _ false diff --git a/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat b/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d5e205d1 --- /dev/null +++ b/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bb8e5ee2 --- /dev/null +++ b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.68 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..981b062e --- /dev/null +++ b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.85 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false diff --git a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9bbac3a2 --- /dev/null +++ b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.80 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false diff --git a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0d77f49d --- /dev/null +++ b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.78 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false diff --git a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8f177e8d --- /dev/null +++ b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.91 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1ee6c767 --- /dev/null +++ b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.89 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false diff --git a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4f36b1b5 --- /dev/null +++ b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.85 _ _ false + 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false diff --git a/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat b/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5b671459 --- /dev/null +++ b/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.78 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.08 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false diff --git a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4a73c274 --- /dev/null +++ b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false diff --git a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b1555605 --- /dev/null +++ b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9fb7d733 --- /dev/null +++ b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false diff --git a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..643e55bb --- /dev/null +++ b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 _ _ false diff --git a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3b6155bf --- /dev/null +++ b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.58 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10a3fe89 --- /dev/null +++ b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false diff --git a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aec58a3b --- /dev/null +++ b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Benzene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false diff --git a/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat b/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cdccc7c6 --- /dev/null +++ b/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e7513925 --- /dev/null +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false diff --git a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..82f67fab --- /dev/null +++ b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false diff --git a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..deb44014 --- /dev/null +++ b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false diff --git a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6244e352 --- /dev/null +++ b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..00f49366 --- /dev/null +++ b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.29 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5d3c4c4c --- /dev/null +++ b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6726f3c0 --- /dev/null +++ b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.42 _ _ false diff --git a/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat b/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ff771424 --- /dev/null +++ b/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33e0dd66 --- /dev/null +++ b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2e0f03c6 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.50 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..062f0ad7 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.11 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ca0bfcef --- /dev/null +++ b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e9a4ed12 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.24 _ _ false diff --git a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f34f6807 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..73cc0350 --- /dev/null +++ b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac68ee6d --- /dev/null +++ b/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e4867e68 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.83 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..97496a7d --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.97 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7bd1f249 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.87 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4cf932ff --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.86 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..29b4a63c --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.94 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3caaf2df --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.98 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ce6e66ea --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.80 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e88f7485 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.81 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba74320d --- /dev/null +++ b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 6.67 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false diff --git a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d2f009d1 --- /dev/null +++ b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 6.72 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..78aa9fe6 --- /dev/null +++ b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 6.44 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..97bdb3cd --- /dev/null +++ b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 6.40 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c5a0e414 --- /dev/null +++ b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 6.50 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.84 _ _ false diff --git a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0ed5baaa --- /dev/null +++ b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 6.85 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.15 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false diff --git a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c545efb4 --- /dev/null +++ b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 6.46 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d4663d82 --- /dev/null +++ b/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 6.39 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false diff --git a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..78426e51 --- /dev/null +++ b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.27 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b44b2fba --- /dev/null +++ b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.26 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.22 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5febe7f6 --- /dev/null +++ b/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.53 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cc005d70 --- /dev/null +++ b/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.56 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e34a396e --- /dev/null +++ b/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.67 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false diff --git a/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d3c4f44b --- /dev/null +++ b/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.62 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false diff --git a/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a4c68dca --- /dev/null +++ b/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.60 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.47 _ _ false diff --git a/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10e69552 --- /dev/null +++ b/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.56 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 _ _ false diff --git a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab89133a --- /dev/null +++ b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.17 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..84e44eb4 --- /dev/null +++ b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.82 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f8796362 --- /dev/null +++ b/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a19b0b28 --- /dev/null +++ b/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.97 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0927cc67 --- /dev/null +++ b/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c2277804 --- /dev/null +++ b/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false diff --git a/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e38db9da --- /dev/null +++ b/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.34 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.87 _ _ false diff --git a/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8df355ae --- /dev/null +++ b/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.41 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false diff --git a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..72c39f6c --- /dev/null +++ b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.79 _ _ false + 1 1 A_1 1 1 B_2 _ 6.33 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..805c772e --- /dev/null +++ b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.84 _ _ false + 1 1 A_1 1 1 B_2 _ 6.46 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9826c929 --- /dev/null +++ b/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 1 1 B_2 _ 6.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.29 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c2870889 --- /dev/null +++ b/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 1 1 B_2 _ 6.61 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.06 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..03d97ef9 --- /dev/null +++ b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.44 _ _ false + 1 1 A_1 1 1 B_2 _ 6.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.35 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..63fa4924 --- /dev/null +++ b/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false + 1 1 A_1 1 1 B_2 _ 6.60 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.54 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false diff --git a/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..beb0e4ab --- /dev/null +++ b/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false diff --git a/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dc6fca00 --- /dev/null +++ b/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.34 _ _ false + 1 1 A_1 1 1 B_2 _ 6.54 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.79 _ _ false diff --git a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..814a8c2e --- /dev/null +++ b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.49 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a6e4615c --- /dev/null +++ b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.51 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..07780bb8 --- /dev/null +++ b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.37 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d8207ed6 --- /dev/null +++ b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.35 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false diff --git a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c0b84146 --- /dev/null +++ b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.41 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..73c5fc9f --- /dev/null +++ b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.62 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c2c450f6 --- /dev/null +++ b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.37 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bf834b85 --- /dev/null +++ b/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 5.33 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6041e4a3 --- /dev/null +++ b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false diff --git a/static/data/abs/furan_CC2_aug-cc-pVTZ.dat b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4fb446bf --- /dev/null +++ b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.55 _ _ false diff --git a/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..664566bd --- /dev/null +++ b/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Furan +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 6.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false diff --git a/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f056d35d --- /dev/null +++ b/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Furan +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6761b892 --- /dev/null +++ b/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false diff --git a/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dd720323 --- /dev/null +++ b/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false diff --git a/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7b4f0ec7 --- /dev/null +++ b/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Furan +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.73 _ _ false diff --git a/static/data/abs/furan_TBE_aug-cc-pVTZ.dat b/static/data/abs/furan_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..961e5c29 --- /dev/null +++ b/static/data/abs/furan_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.24 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false diff --git a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a256de72 --- /dev/null +++ b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a95ab89a --- /dev/null +++ b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false diff --git a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..60ab59d9 --- /dev/null +++ b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; n \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..977eb37d --- /dev/null +++ b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star)7.26 _ _ false + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.74 _ _ false diff --git a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1be1b640 --- /dev/null +++ b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 _ _ false diff --git a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f4b49871 --- /dev/null +++ b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false diff --git a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2b55d70b --- /dev/null +++ b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.94 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.13 _ _ false diff --git a/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10018ec4 --- /dev/null +++ b/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star)5.61 _ _ false + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4aba172b --- /dev/null +++ b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 5.75 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e2f0bfb9 --- /dev/null +++ b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 5.69 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false diff --git a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..76e46ada --- /dev/null +++ b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false diff --git a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3a4a942e --- /dev/null +++ b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false diff --git a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b65ae376 --- /dev/null +++ b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab9be567 --- /dev/null +++ b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 5.81 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..97c9e04a --- /dev/null +++ b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat b/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aedc25f2 --- /dev/null +++ b/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bf9db48e --- /dev/null +++ b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.62 _ _ false diff --git a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..deec310e --- /dev/null +++ b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.62 _ _ false diff --git a/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..eda167a1 --- /dev/null +++ b/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false diff --git a/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..790b3258 --- /dev/null +++ b/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..44c5fc4c --- /dev/null +++ b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.48 _ _ false diff --git a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e833ff1d --- /dev/null +++ b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.68 _ _ false diff --git a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ce4f332e --- /dev/null +++ b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.22 _ _ false diff --git a/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat b/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..25c14776 --- /dev/null +++ b/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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{R}; \pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.53 _ _ false diff --git a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..40ccac05 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.61 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1aceb019 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.85 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fec7566d --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..22ab9e2d --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0151758d --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.58 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.48 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..967b8c6f --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.72 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.43 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3f5ab953 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0657991e --- /dev/null +++ b/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 4.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..db24b5a0 --- /dev/null +++ b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.78 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false diff --git a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bf3ace0c --- /dev/null +++ b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.96 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fb35f1d4 --- /dev/null +++ b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.86 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false diff --git a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c6057032 --- /dev/null +++ b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.85 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c50f6830 --- /dev/null +++ b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.84 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e90a9916 --- /dev/null +++ b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.95 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0986fb0d --- /dev/null +++ b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.82 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat b/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10b91e39 --- /dev/null +++ b/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.80 _ _ false + 1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dfc7aa11 --- /dev/null +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.59 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33775ab8 --- /dev/null +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.57 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c9773d95 --- /dev/null +++ b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4ef01442 --- /dev/null +++ b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ false diff --git a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..20093f4f --- /dev/null +++ b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.60 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.20 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.40 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3e83c888 --- /dev/null +++ b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.30 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.67 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fc9c7687 --- /dev/null +++ b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.33 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.32 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false diff --git a/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f06e43eb --- /dev/null +++ b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.39 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 _ _ false diff --git a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8bce5f9f --- /dev/null +++ b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.69 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f9513afc --- /dev/null +++ b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.59 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33a057f6 --- /dev/null +++ b/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.27 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0ed5d7ff --- /dev/null +++ b/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false diff --git a/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d28531d3 --- /dev/null +++ b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..291c9c9c --- /dev/null +++ b/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.18 _ _ false diff --git a/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c616a5d9 --- /dev/null +++ b/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.45 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5f52f4f0 --- /dev/null +++ b/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e43dc354 --- /dev/null +++ b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a41556fb --- /dev/null +++ b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.79 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false diff --git a/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a81d1a8c --- /dev/null +++ b/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.44 _ _ false diff --git a/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b3c58fe4 --- /dev/null +++ b/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.47 _ _ false diff --git a/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e37ebe2 --- /dev/null +++ b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.55 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.59 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.26 _ _ false diff --git a/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9d444f69 --- /dev/null +++ b/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.88 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.42 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..86515b23 --- /dev/null +++ b/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.94 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fba355ad --- /dev/null +++ b/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false diff --git a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0d8d572e --- /dev/null +++ b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.25 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4b305f4d --- /dev/null +++ b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..638f964c --- /dev/null +++ b/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5b966c59 --- /dev/null +++ b/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false diff --git a/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cb7d9e7d --- /dev/null +++ b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.88 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false diff --git a/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..eb8c7f93 --- /dev/null +++ b/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.23 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false diff --git a/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..06ee8015 --- /dev/null +++ b/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false diff --git a/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..839abe36 --- /dev/null +++ b/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.70 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..99251c73 --- /dev/null +++ b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 5.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.35 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.89 _ _ false diff --git a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..90f327a3 --- /dev/null +++ b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.30 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.86 _ _ false diff --git a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4458bc70 --- /dev/null +++ b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 5.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.28 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d128fcdf --- /dev/null +++ b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.27 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false diff --git a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..128ced35 --- /dev/null +++ b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.35 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false diff --git a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..54b6bf3d --- /dev/null +++ b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.62 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false diff --git a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fbff6523 --- /dev/null +++ b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 5.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.08 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.44 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.06 _ _ false diff --git a/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..48e37378 --- /dev/null +++ b/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.26 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false diff --git a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8afc5938 --- /dev/null +++ b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false diff --git a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..662e96d5 --- /dev/null +++ b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 2.38 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bb318c3d --- /dev/null +++ b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 2.54 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.04 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..52a523c4 --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 2.52 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)6.77 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.05 _ _ false diff --git a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3967cece --- /dev/null +++ b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 2.64 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..90c7312d --- /dev/null +++ b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 2.67 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.13 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..27319a35 --- /dev/null +++ b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2bcd5504 --- /dev/null +++ b/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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{V}; n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)4.61 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)6.15 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)5.51 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..86ed98cc --- /dev/null +++ b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.47 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.43 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..180d8419 --- /dev/null +++ b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.50 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.44 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.59 _ _ false diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6d9195bf --- /dev/null +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.55 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d1e29ad8 --- /dev/null +++ b/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.57 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false diff --git a/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..05d907cc --- /dev/null +++ b/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.57 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.61 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.66 _ _ false diff --git a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a8bf3fb7 --- /dev/null +++ b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.67 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.66 _ _ false diff --git a/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f786ec4f --- /dev/null +++ b/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.59 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.30 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.60 _ _ false diff --git a/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..09f5f80b --- /dev/null +++ b/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.72 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.76 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.25 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.22 _ _ false diff --git a/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b55b6014 --- /dev/null +++ b/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.53 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false diff --git a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a5d79780 --- /dev/null +++ b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.51 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.51 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false diff --git a/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bba9b167 --- /dev/null +++ b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.03 _ _ false diff --git a/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1c240a50 --- /dev/null +++ b/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.20 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.46 _ _ false diff --git a/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fb0636de --- /dev/null +++ b/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.42 _ _ false diff --git a/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b0aea80f --- /dev/null +++ b/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.22 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.57 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false diff --git a/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2300440d --- /dev/null +++ b/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false diff --git a/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..70b28b2f --- /dev/null +++ b/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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}; \pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.24 _ _ false diff --git a/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat b/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0e611fd2 --- /dev/null +++ b/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.21 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c9adb4e0 --- /dev/null +++ b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.08 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dfc3d4fa --- /dev/null +++ b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.20 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b5b31759 --- /dev/null +++ b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.07 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a29f4b75 --- /dev/null +++ b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f44f6b02 --- /dev/null +++ b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.15 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f0304b3d --- /dev/null +++ b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.14 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9359f1d6 --- /dev/null +++ b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.06 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f7e20204 --- /dev/null +++ b/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 2.03 _ _ false + 1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.80 _ _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..53355a0a --- /dev/null +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.63 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c30308e1 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.79 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..90d3d1ac --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..52d692ab --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..16a6b6f8 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..055630fd --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.83 _ _ false diff --git a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c61ccdd9 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.52 _ _ false diff --git a/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..74987636 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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) 3.54 _ _ false diff --git a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..df058c43 --- /dev/null +++ b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# 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 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2ae24671 --- /dev/null +++ b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# 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 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8cc546d8 --- /dev/null +++ b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# 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 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e49c1605 --- /dev/null +++ b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# 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 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..81bf8f46 --- /dev/null +++ b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..826c6b66 --- /dev/null +++ b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# 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 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false diff --git a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1f0670f7 --- /dev/null +++ b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# 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 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0698d996 --- /dev/null +++ b/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# DOI : + +# 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 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 _ _ false