QUESTDB_website/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat

# Molecule : Acrolein
# Comment  : 
# code     : 
# method   : CC3,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ
# set      : QUEST#2,0

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator strenght   unsafe
#######################  #######################  ########################################  ############# ####### ################### ##############
# 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) 8.08          75             _            false
Add data from table 1 2020-03-26 16:30:20 +01:00			`# Molecule : Acrolein`
			`# Comment :`
			`# code :`
Use "double" prefix to prevent same file names for datafiles 2020-03-28 13:23:46 +01:00			`# method : CC3,aug-cc-pVTZ`
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
Oscilator forces becomes Oscilator strenght 2020-09-22 10:05:05 +02:00			`# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe`
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`
Use "double" prefix to prevent same file names for datafiles 2020-03-28 13:23:46 +01:00			`1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 75 _ false`