QUESTDB_website/static/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat

# Molecule : Acetylene
# Comment  : 
# code     : MRCC
# method   : FCI,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ 
# article  : 10.1021/acs.jctc.8b00406

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     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)             3.64          _              _            false
  1       1     A_1        1       1     A_2          (\pi \rightarrow \pi^\star)             3.85          _              _            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`
Change exFCI to FCI 2020-09-09 10:00:19 +02:00			`# method : FCI,aug-cc-pVTZ`
Add geometry 2019-12-18 19:28:00 +01:00			`# geom : CC3,aug-cc-pVTZ`
Article without DOI support 2020-09-09 14:39:46 +02:00			`# article : 10.1021/acs.jctc.8b00406`
Add acetylene 2019-12-17 14:18:35 +01:00
			`# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe`
			`####################### ####################### ######################################## ############# ####### ################### ##############`
			`# 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) 3.64 _ _ 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) 3.85 _ _ false`