QUESTDB_website/static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat

# Molecule : Butadiene
# Comment  : 
# code     : CFOUR
# method   : CC3,d-aug-cc-pVQZ
# geom     : CC3,aug-cc-pVTZ
# set      : QUEST#3,0

# 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_g        2       1     A_g          (\pi \rightarrow \pi^\star)             6.67          _              _            false
Add butadiene 2020-02-11 17:42:14 +01:00			`# Molecule : Butadiene`
			`# Comment :`
Add missing data for new files 2020-02-14 11:23:53 +01:00			`# code : CFOUR`
Replace CC3(FC) by CC3 and delete doublons 2020-09-09 11:32:12 +02:00			`# method : CC3,d-aug-cc-pVQZ`
Fix upercase cc in basis 2020-09-15 13:01:50 +02:00			`# geom : CC3,aug-cc-pVTZ`
Change sets handling 2020-09-20 17:53:58 +02:00			`# set : QUEST#3,0`
Add butadiene 2020-02-11 17:42:14 +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 butadiene 2020-02-11 17:42:14 +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_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false`