QUESTDB_website/static/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat

# Molecule : Acetaldehyde
# Comment  : 
# code     : Dalton
# method   : CC3,aug-cc-pVQZ
# 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_abs         %T1            f            is unsafe
  1       1     A^\prime    1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               4.32          _              _            false
  1       1     A^\prime    1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               3.97          _              _            false
Add Larger compounds table of supporting 2020-01-07 15:50:59 +01:00			`# Molecule : Acetaldehyde`
			`# Comment :`
Add code for new CC3 files 2020-01-12 17:34:32 +01:00			`# code : Dalton`
Replace CC3(FC) by CC3 and delete doublons 2020-09-09 11:32:12 +02:00			`# method : CC3,aug-cc-pVQZ`
Add geometry for new files 2020-01-10 16:16:39 +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 Larger compounds table of supporting 2020-01-07 15:50:59 +01:00
			`# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe`
			`####################### ####################### ######################################## ############# ####### ################### ##############`
			`# 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^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false`
			`1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false`