QUESTDB_website/static/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat

# Molecule : Acetaldehyde
# Comment  : 
# code     : MRCC
# method   : FCI,aug-cc-pVDZ
# geom     : CC3,aug-cc-pVTZ 
# set      : QUEST#1,0

# 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     A^\prime    1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               4.34          _              _            false
  1       1     A^\prime    1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               3.98          _              _            false
Add first vertical table 2019-12-17 15:25:31 +01:00			`# Molecule : Acetaldehyde`
			`# Comment :`
Add code 2019-12-18 19:32:28 +01:00			`# code : MRCC`
Change exFCI to FCI 2020-09-09 10:00:19 +02:00			`# method : FCI,aug-cc-pVDZ`
Add geometry 2019-12-18 19:28:00 +01:00			`# geom : CC3,aug-cc-pVTZ`
Change sets handling 2020-09-20 17:53:58 +02:00			`# set : QUEST#1,0`
Add first vertical table 2019-12-17 15:25:31 +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`
			`####################### ####################### ######################################## ############# ####### ##################### #############`
Add first vertical table 2019-12-17 15:25:31 +01:00			`# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe`
Fix initial state 2020-05-22 12:14:45 +02:00			`1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false`
			`1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false`