QUESTDB_website/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat

# Molecule : Aza-naphthalene
# Comment  : 
# code     : 
# method   : CCSD(2),aug-cc-pVTZ
# geom     : CC3/cc-pVTZ
# set      : QUEST#5,0

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscillator strength    unsafe
#######################  #######################  ########################################  ############# ####### ##################### #############
# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
  1       1     A_g        1       1     B_{3g}       (\mathrm{V};n \rightarrow \pi^\star)    3.76          _              _            false
  1       1     A_g        1       1     B_{2u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.96          _              _            false
  1       1     A_g        1       1     B_{1u}       (\mathrm{V};n \rightarrow \pi^\star)    4.83          _              _            false
  1       1     A_g        1       1     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    5.13          _              _            false
  1       1     A_g        2       1     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    5.64          _              _            false
  1       1     A_g        2       1     B_{1u}       (\mathrm{V};n \rightarrow \pi^\star)    6.25          _              _            true
  1       1     A_g        1       1     A_u          (\mathrm{V};n \rightarrow \pi^\star)    5.91          _              _            false
  1       1     A_g        1       1     B_{3u}       (\mathrm{V};\pi \rightarrow \pi^\star)  6.26          _              _            true
  1       1     A_g        2       1     A_g          (\mathrm{V};\pi \rightarrow \pi^\star)  6.54          _              _            false
  1       1     A_g        2       1     A_u          (\mathrm{V};n \rightarrow \pi^\star)    6.64          _              _            false
  1       1     A_g        3       1     A_g          (\mathrm{R};n \rightarrow 3s)           6.98          _              _            false
  1       1     A_g        1       3     B_{3g}       (\mathrm{V};n \rightarrow \pi^\star)    3.36          _              _            true
  1       1     A_g        1       3     B_{2u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.16          _              _            true
  1       1     A_g        1       3     B_{3u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.15          _              _            true
  1       1     A_g        1       3     B_{1u}       (\mathrm{V};n \rightarrow \pi^\star)    4.15          _              _            true
  1       1     A_g        1       3     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    4.80          _              _            true
  1       1     A_g        2       3     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    5.29          _              _            true
  1       1     A_g        2       3     B_{3u}       (\mathrm{V};\pi \rightarrow \pi^\star)  5.29          _              _            true
  1       1     A_g        1       3     A_u          (\mathrm{V};n \rightarrow \pi^\star)    5.22          _              _            true