QUESTDB_website/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat

# Molecule : Acetaldehyde
# Comment  : 
# code     : Dalton
# method   : CC3(Full),aug-cc-pVQZ
# geom     : CC3,aug-cc-pVTZ 
# DOI      : 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)               4.31          _              _            false
  1       1     A^\prime    1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               3.96          _              _            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`
Add Larger compounds table of supporting 2020-01-07 15:50:59 +01:00			`# method : CC3(Full),aug-cc-pVQZ`
Add geometry for new files 2020-01-10 16:16:39 +01:00			`# geom : CC3,aug-cc-pVTZ`
Remove IsSupporting 2020-09-04 14:19:53 +02:00			`# DOI : 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) 4.31 _ _ false`
			`1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false`