QUESTDB_website/static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat

# Molecule : Carbon dimer
# Comment  : 
# code     : 
# method   : FCI,aug-cc-pVDZ
# geom     : CC3,aug-cc-pVTZ
# article  : 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     \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
Add data from table 1 2020-03-26 16:30:20 +01:00			`# Molecule : Carbon dimer`
			`# Comment :`
			`# code :`
Change exFCI to FCI 2020-09-09 10:00:19 +02:00			`# method : FCI,aug-cc-pVDZ`
Add geometrie data for QUEST#2 2020-08-28 14:14:41 +02:00			`# geom : CC3,aug-cc-pVTZ`
Article without DOI support 2020-09-09 14:39:46 +02:00			`# article : 10.1021/acs.jctc.8b01205`
Add data from table 1 2020-03-26 16:30:20 +01:00
			`# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe`
			`####################### ####################### ######################################## ############# ####### ################### ##############`
			`# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe`
Fix symmetry alignment for QUEST#2 2020-03-27 14:44:57 +01:00			`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`