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

# Molecule : Carbon dimer
# Comment  : 
# code     : 
# method   : FCI,aug-cc-pVQZ
# geom     : CC3,aug-cc-pVTZ
# set      : QUEST#2,0

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscillator strength    unsafe
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# 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
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-pVQZ`
Add geometrie data for QUEST#2 2020-08-28 14:14:41 +02:00			`# geom : CC3,aug-cc-pVTZ`
Change sets handling 2020-09-20 17:53:58 +02:00			`# set : QUEST#2,0`
Add data from table 1 2020-03-26 16:30:20 +01:00
Fix Oscillator strength typo 2020-10-08 18:36:03 +02:00			`# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe`
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Add data from table 1 2020-03-26 16:30:20 +01:00			`# 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) 2.06 _ _ false`
			`1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false`