mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-23 21:03:54 +01:00
Fix generated files for QUEST#2
This commit is contained in:
parent
4a1ff51f70
commit
b28a783e5d
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 8.00 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 8.40 _ _ false
|
||||
1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false
|
||||
|
||||
@ -1,11 +0,0 @@
|
||||
# Molecule : Benzene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.22 _ _ false
|
||||
@ -1,11 +0,0 @@
|
||||
# Molecule : Benzene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.11 _ _ false
|
||||
@ -1,11 +0,0 @@
|
||||
# Molecule : Benzene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.15 _ _ false
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false
|
||||
1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false
|
||||
1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.51 _ _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 6.55 _ _ false
|
||||
1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.29 _ _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 6.51 _ _ false
|
||||
1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.21 _ _ false
|
||||
|
||||
@ -1,11 +0,0 @@
|
||||
# Molecule : Butadiene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 2.06 _ _ false
|
||||
@ -1,11 +0,0 @@
|
||||
# Molecule : Butadiene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 2.09 _ _ false
|
||||
@ -10,4 +10,3 @@
|
||||
# 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) 2.29 _ _ false
|
||||
1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false
|
||||
1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false
|
||||
|
||||
@ -10,4 +10,3 @@
|
||||
# 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) 2.21 _ _ false
|
||||
1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false
|
||||
1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false
|
||||
|
||||
@ -10,4 +10,3 @@
|
||||
# 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) 2.06 _ _ false
|
||||
1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false
|
||||
1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false
|
||||
|
||||
@ -10,4 +10,3 @@
|
||||
# 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^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false
|
||||
|
||||
@ -10,4 +10,3 @@
|
||||
# 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) 5.27 _ _ false
|
||||
1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.93 _ _ false
|
||||
1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.38 _ _ false
|
||||
|
||||
@ -10,4 +10,3 @@
|
||||
# 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) 5.21 _ _ false
|
||||
1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.88 _ _ false
|
||||
1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.07 _ _ false
|
||||
|
||||
@ -10,4 +10,3 @@
|
||||
# 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 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.92 _ _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 13.38 _ _ false
|
||||
1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 13.07 _ _ false
|
||||
1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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 (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 10.86 _ _ false
|
||||
1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 10.45 _ _ false
|
||||
1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 6.74 0 _ false
|
||||
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.78 65 _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 6.70 1 _ false
|
||||
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.77 67 _ false
|
||||
|
||||
@ -1,11 +0,0 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,6-31+G(d)
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 4.86 _ _ false
|
||||
@ -1,11 +0,0 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 4.84 _ _ false
|
||||
@ -1,11 +0,0 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 4.76 _ _ false
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 4.86 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 4.84 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false
|
||||
|
||||
@ -1,11 +0,0 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVQZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 4.32 _ _ false
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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 (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 5.28 0 _ false
|
||||
1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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) 5.25 0 _ false
|
||||
1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false
|
||||
|
||||
@ -9,4 +9,3 @@
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# 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 (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false
|
||||
|
||||
@ -1,11 +0,0 @@
|
||||
# Molecule : Pyrazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,6-31+G(d)
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false
|
||||
@ -1,11 +0,0 @@
|
||||
# Molecule : Pyrazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false
|
||||
Loading…
Reference in New Issue
Block a user