diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat index 949c41ec..0716f961 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 75 _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};double) 8.08 75.0 _ false diff --git a/static/data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..371c2d26 --- /dev/null +++ b/static/data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 7.87 75.0 _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat index 3d53bb81..7cae7dac 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 73 _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 73.0 _ false diff --git a/static/data/abs/benzene_TBE_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_TBE_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..7cfb63f0 --- /dev/null +++ b/static/data/abs/benzene_TBE_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 73.0 _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.55 _ _ true diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat index 8a04ee39..c7e02ccd 100644 --- a/static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.17 32 _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.17 32.0 _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat index 56686c76..bd1f6614 100644 --- a/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.15 _ _ false diff --git a/static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_TBE_aug-cc-pVTZ_double.dat similarity index 74% rename from static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat rename to static/data/abs/beryllium_TBE_aug-cc-pVTZ_double.dat index 935c66a5..0b43fb10 100644 --- a/static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_TBE_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ # Molecule : Beryllium # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : -# set : QUEST#2,0 +# set : QUEST#2,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.15 32.0 _ false diff --git a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..30837716 --- /dev/null +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.14 _ _ false diff --git a/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..9113d028 --- /dev/null +++ b/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.50 _ _ false diff --git a/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..f6512b9a --- /dev/null +++ b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/butadiene_CC2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CC2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..b032b361 --- /dev/null +++ b/static/data/abs/butadiene_CC2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.09 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat index 8ceade91..858b9739 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.67 75.1 _ false diff --git a/static/data/abs/butadiene_CCSD(T)(a)*_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CCSD(T)(a)*_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..39a22844 --- /dev/null +++ b/static/data/abs/butadiene_CCSD(T)(a)*_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.89 _ _ false diff --git a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..feab933f --- /dev/null +++ b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.86 _ _ false diff --git a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..fe37d817 --- /dev/null +++ b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..34a0780f --- /dev/null +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.60 _ _ false diff --git a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..c5be6341 --- /dev/null +++ b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.12 _ _ false diff --git a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..dfa03d00 --- /dev/null +++ b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.35 _ _ false diff --git a/static/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..c2f75468 --- /dev/null +++ b/static/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.14 _ _ false diff --git a/static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..22e5de85 --- /dev/null +++ b/static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.26 _ _ false diff --git a/static/data/abs/butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..8766b9f0 --- /dev/null +++ b/static/data/abs/butadiene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SOS-ADC(2) [QC],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.23 _ _ false diff --git a/static/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..24f4822a --- /dev/null +++ b/static/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.37 _ _ false diff --git a/static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..870a45cf --- /dev/null +++ b/static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.34 _ _ false diff --git a/static/data/abs/butadiene_TBE_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_TBE_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..985f4cca --- /dev/null +++ b/static/data/abs/butadiene_TBE_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.50 _ _ false diff --git a/static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_TBE_aug-cc-pVTZ_double.dat similarity index 66% rename from static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat rename to static/data/abs/carbon_dimer_TBE_aug-cc-pVTZ_double.dat index c373a642..009b6ebb 100644 --- a/static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_TBE_aug-cc-pVTZ_double.dat @@ -1,12 +1,12 @@ # Molecule : Carbon dimer # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.09 0.0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.42 0.0 _ false diff --git a/static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_TBE_aug-cc-pVTZ_double.dat similarity index 66% rename from static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat rename to static/data/abs/carbon_trimer_TBE_aug-cc-pVTZ_double.dat index 15fc6477..3c70cee7 100644 --- a/static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_TBE_aug-cc-pVTZ_double.dat @@ -1,12 +1,12 @@ # Molecule : Carbon trimer # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false + 1 1 A_1 1 1 \Delta_g (\mathrm{R};double) 5.22 1.0 _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R};double) 5.91 1.0 _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat index 272c4b64..45df7be0 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 20 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.42 20.0 _ false diff --git a/static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_TBE_aug-cc-pVTZ_double.dat similarity index 72% rename from static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat rename to static/data/abs/ethylene_TBE_aug-cc-pVTZ_double.dat index 09aa1147..b2ec43bb 100644 --- a/static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_TBE_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ # Molecule : Ethylene # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#2,0 +# set : QUEST#2,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.92 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 12.92 20.0 _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat index 5571a2e0..ee48a0ba 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.20 5 _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 11.20 5.0 _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat index 4f310d84..a64480f7 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.79 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.79 _ _ false diff --git a/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_TBE_aug-cc-pVTZ_double.dat similarity index 74% rename from static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat rename to static/data/abs/formaldehyde_TBE_aug-cc-pVTZ_double.dat index 0df8a2b5..a5ef0dc1 100644 --- a/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_TBE_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ # Molecule : Formaldehyde # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#2,0 +# set : QUEST#2,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.35 5.0 _ false diff --git a/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..1d958849 --- /dev/null +++ b/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.26 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat index 2017127c..61ab2d8e 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.76 0.5 0.000 false diff --git a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..2c127e93 --- /dev/null +++ b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};double) 7.26 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat index 17c9b132..9461ef9d 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_TBE_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_TBE_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..58aa5296 --- /dev/null +++ b/static/data/abs/glyoxal_TBE_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.61 0.5 0.000 false diff --git a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..f2e9cde9 --- /dev/null +++ b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.53 _ _ true diff --git a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..7ccacebe --- /dev/null +++ b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.60 _ _ true diff --git a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..2ead1996 --- /dev/null +++ b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 4.66 _ _ true diff --git a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..910dbe42 --- /dev/null +++ b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.46 _ _ true diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..1e06668a --- /dev/null +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.75 65.3 _ true diff --git a/static/data/abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..1bb36cd6 --- /dev/null +++ b/static/data/abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSD(T)(a)*,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.27 _ _ true diff --git a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..372fea6e --- /dev/null +++ b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.14 _ _ true diff --git a/static/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ad0ff78b --- /dev/null +++ b/static/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.91 _ _ true diff --git a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..9fe43f8f --- /dev/null +++ b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.57 _ _ true diff --git a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..e5f75464 --- /dev/null +++ b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.77 _ _ true diff --git a/static/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..73d5f36c --- /dev/null +++ b/static/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : EOM-MP2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.65 _ _ true diff --git a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..8f07b78e --- /dev/null +++ b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..968340f1 --- /dev/null +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[QC]_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-ADC(2) [QC],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.68 _ _ true diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..fefab74d --- /dev/null +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.84 _ _ true diff --git a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..d033c32c --- /dev/null +++ b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.82 _ _ true diff --git a/static/data/abs/hexatriene_TBE_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_TBE_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..18ffd8ee --- /dev/null +++ b/static/data/abs/hexatriene_TBE_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.62 65.3 _ true diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..eee68792 --- /dev/null +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 3.00 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat index cd5729a4..972daa3c 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 3 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.76 2.5 0.000 false diff --git a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..b6fb7dab --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 6.02 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat index 26e91138..f6ce657a 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.29 _ _ false diff --git a/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_TBE_aug-cc-pVTZ_double.dat similarity index 75% rename from static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat rename to static/data/abs/nitrosomethane_TBE_aug-cc-pVTZ_double.dat index a9369357..d868ed52 100644 --- a/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_TBE_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ # Molecule : Nitrosomethane # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#2,0 +# set : QUEST#2,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.76 2.5 0.000 false diff --git a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..ad71e57e --- /dev/null +++ b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 2.55 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat index d8096a4d..28c35fad 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false diff --git a/static/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..08631c5c --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.51 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat index 4975bd6d..284db7b6 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.79 _ _ false diff --git a/static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_TBE_aug-cc-pVTZ_double.dat similarity index 74% rename from static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat rename to static/data/abs/nitroxyl_TBE_aug-cc-pVTZ_double.dat index ba68336f..dcc3eb9f 100644 --- a/static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_TBE_aug-cc-pVTZ_double.dat @@ -1,11 +1,11 @@ # Molecule : Nitroxyl # Comment : # code : -# method : FCI,aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# set : QUEST#2,0 +# set : QUEST#2,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.33 0.3 0.000 false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat index 807404d0..205df29a 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 9.17 12.0 _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71.0 _ true diff --git a/static/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..f14818e3 --- /dev/null +++ b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};double) 8.04 12.0 _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71.0 _ true diff --git a/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..1855f087 --- /dev/null +++ b/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.54 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.54 _ _ true + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 6.34 _ _ true diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat index a93b6ac3..e5fc63ef 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.21 1 _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.62 1 _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 6 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.21 0.7 _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 7.62 0.7 _ true + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 7.35 5.7 _ true diff --git a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..e2b5c565 --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.77 _ _ true diff --git a/static/data/abs/tetrazine_TBE_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_TBE_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..3dc2dda8 --- /dev/null +++ b/static/data/abs/tetrazine_TBE_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# set : QUEST#2,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe +####################### ####################### ######################################## ############# ####### ##################### ############# +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.61 0.7 _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.15 0.7 _ true + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.51 5.7 _ true