QUESTDB_website/static/data/fluo/cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat

# Molecule : Cyanogen
# Comment  : 
# code     : 
# method   : CCSD(T)(a)*,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ
# set      : QUEST#3,1

# 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     \Sigma_g^+ 2       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  5.14          _              _            false
Add ADC(2.5) for QUEST#3 addon 2020-09-15 15:27:25 +02:00			`# Molecule : Cyanogen`
			`# Comment :`
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# code :`
			`# method : CCSD(T)(a)*,aug-cc-pVTZ`
Add ADC(2.5) for QUEST#3 addon 2020-09-15 15:27:25 +02:00			`# geom : CC3,aug-cc-pVTZ`
Change sets handling 2020-09-20 17:53:58 +02:00			`# set : QUEST#3,1`
Add ADC(2.5) for QUEST#3 addon 2020-09-15 15:27:25 +02:00
Fix Oscillator strength typo 2020-10-08 18:36:03 +02:00			`# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe`
			`####################### ####################### ######################################## ############# ####### ##################### #############`
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe`
			`1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false`