mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 05:43:46 +01:00
Remove ADC data already provided by the ADC paper
This commit is contained in:
parent
eb51524b91
commit
e70e6c2bef
@ -1,17 +0,0 @@
|
||||
# Molecule : Acetone
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.50 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.91 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.90 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 8.01 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false
|
@ -1,18 +0,0 @@
|
||||
# Molecule : Acrolein
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.82 _ _ true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.57 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ true
|
@ -1,18 +0,0 @@
|
||||
# Molecule : Benzene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 6.92 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
|
@ -1,19 +0,0 @@
|
||||
# Molecule : Butadiene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.12 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.59 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.46 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.09 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3p) 6.06 _ _ false
|
@ -1,14 +0,0 @@
|
||||
# Molecule : Cyanoacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false
|
@ -1,14 +0,0 @@
|
||||
# Molecule : Cyanoformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false
|
@ -1,13 +0,0 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
|
||||
1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false
|
||||
1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false
|
@ -1,20 +0,0 @@
|
||||
# Molecule : Cyclopentadiene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.63 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.30 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ true
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.57 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false
|
@ -1,20 +0,0 @@
|
||||
# Molecule : Cyclopropenethione
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 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) 3.82 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.41 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false
|
||||
1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.02 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.65 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.96 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false
|
@ -1,21 +0,0 @@
|
||||
# Molecule : Cyclopropenone
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 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) 5.61 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false
|
||||
1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.33 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.36 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.17 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false
|
@ -1,14 +0,0 @@
|
||||
# Molecule : Diacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false
|
||||
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
|
||||
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false
|
||||
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false
|
@ -1,20 +0,0 @@
|
||||
# Molecule : Furan
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.49 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.67 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.91 _ _ 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 3p) 5.89 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.45 _ _ false
|
@ -1,19 +0,0 @@
|
||||
# Molecule : Glyoxal
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.23 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 5.26 _ _ false
|
||||
1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.86 _ _ false
|
||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.40 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false
|
@ -1,17 +0,0 @@
|
||||
# Molecule : Imidazole
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.61 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.39 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.57 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false
|
@ -1,13 +0,0 @@
|
||||
# Molecule : Isobutene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.82 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false
|
@ -1,16 +0,0 @@
|
||||
# Molecule : Methylenecyclopropene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.26 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.78 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false
|
@ -1,14 +0,0 @@
|
||||
# Molecule : Propynal
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false
|
@ -1,22 +0,0 @@
|
||||
# Molecule : Pyrazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.13 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ false
|
||||
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false
|
||||
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false
|
||||
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.00 _ _ false
|
||||
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false
|
||||
1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false
|
||||
1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false
|
||||
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false
|
||||
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false
|
||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false
|
@ -1,20 +0,0 @@
|
||||
# Molecule : Pyridazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.74 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.67 _ _ false
|
||||
1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.62 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.22 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ true
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false
|
@ -1,24 +0,0 @@
|
||||
# Molecule : Pyridine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 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) 5.08 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.70 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.17 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.65 _ _ false
|
||||
1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.21 _ _ false
|
||||
1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.43 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false
|
||||
1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false
|
||||
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false
|
@ -1,21 +0,0 @@
|
||||
# Molecule : Pyrimidine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.54 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.06 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.08 _ _ false
|
||||
1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.11 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ true
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.73 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false
|
@ -1,20 +0,0 @@
|
||||
# Molecule : Pyrrole
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.14 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.29 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.69 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.11 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false
|
@ -1,29 +0,0 @@
|
||||
# Molecule : Tetrazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.42 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.87 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 4.54 _ _ true
|
||||
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.97 _ _ false
|
||||
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
||||
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false
|
||||
1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.54 _ _ true
|
||||
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false
|
||||
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.59 _ _ false
|
||||
1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false
|
||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false
|
||||
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.06 _ _ false
|
||||
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.14 _ _ true
|
||||
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false
|
||||
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false
|
||||
1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.07 _ _ false
|
||||
1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 6.34 _ _ true
|
||||
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false
|
@ -1,17 +0,0 @@
|
||||
# Molecule : Thioacetone
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.50 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.65 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.53 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.64 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 _ _ false
|
@ -1,22 +0,0 @@
|
||||
# Molecule : Thiophene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.02 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false
|
||||
1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.43 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.17 _ _ true
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.65 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.56 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.83 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false
|
@ -1,12 +0,0 @@
|
||||
# Molecule : Thiopropynal
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.63 _ _ false
|
@ -1,23 +0,0 @@
|
||||
# Molecule : Triazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# 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^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false
|
||||
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false
|
||||
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.95 _ _ false
|
||||
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false
|
||||
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false
|
||||
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.68 _ _ false
|
||||
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.88 _ _ false
|
||||
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.35 _ _ false
|
||||
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ false
|
||||
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.53 _ _ false
|
||||
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.97 _ _ false
|
||||
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false
|
||||
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false
|
@ -1,11 +0,0 @@
|
||||
# Molecule : Cyanoacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.21 _ _ false
|
@ -1,11 +0,0 @@
|
||||
# Molecule : Cyanoacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 2.78 _ _ false
|
@ -1,11 +0,0 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false
|
@ -1,11 +0,0 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# set : QUEST#3,2
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
|
Loading…
Reference in New Issue
Block a user