QUESTDB_website/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat

# Molecule : Acetylene
# Comment  : 
# code     : MRCC
# method   : CCSDT,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_fluo        %T1            f            is unsafe
  1       1     A_g        1       1     A_u          (\pi \rightarrow \pi^\star)             3.72          _              _            false
  1       1     A_1        1       1     A_2          (\pi \rightarrow \pi^\star)             3.94          _              _            false
Add acetylene 2019-12-17 14:18:35 +01:00			`# Molecule : Acetylene`
			`# Comment :`
Add code 2019-12-18 19:32:28 +01:00			`# code : MRCC`
Add acetylene 2019-12-17 14:18:35 +01:00			`# method : CCSDT,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 acetylene 2019-12-17 14:18:35 +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 acetylene 2019-12-17 14:18:35 +01:00			`# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe`
Fix initial state 2020-05-22 12:14:45 +02:00			`1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.72 _ _ false`
Fix first symmetry alignment 2020-03-27 14:35:01 +01:00			`1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false`