QUESTDB_website/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat

# Molecule : Pyrazine
# Comment  : 
# code     : MOLPRO
# method   : NEVPT2,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ 
# set      : QUEST#3,0

# 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_{3u}       (n \rightarrow \pi^\star)               4.17          _              _            false
  1       1     A_g        1       1     A_u          (n \rightarrow \pi^\star)               4.77          _              _            false
  1       1     A_g        1       1     B_{2u}       (\pi \rightarrow \pi^\star)             5.32          _              _            false
  1       1     A_g        1       1     B_{2g}       (n \rightarrow \pi^\star)               5.88          _              _            false
  1       1     A_g        2       1     A_g          (n \rightarrow 3s)                      6.70          _              _            false
  1       1     A_g        1       1     B_{1g}       (n \rightarrow \pi^\star)               6.75          _              _            false
  1       1     A_g        1       1     B_{1u}       (\pi \rightarrow \pi^\star)             6.81          _              _            false
  1       1     A_g        2       1     B_{1g}       (\pi \rightarrow 3s)                    7.33          _              _            false
  1       1     A_g        2       1     B_{2u}       (n \rightarrow 3p)                      7.25          _              _            false
  1       1     A_g        2       1     B_{1u}       (n \rightarrow 3p)                      7.42          _              _            false
  1       1     A_g        3       1     B_{1u}       (\pi \rightarrow \pi^\star)             8.25          _              _            false
  1       1     A_g        1       3     B_{3u}       (n \rightarrow \pi^\star)               3.56          _              _            false
  1       1     A_g        1       3     B_{1u}       (\pi \rightarrow \pi^\star)             4.57          _              _            false
  1       1     A_g        1       3     B_{2u}       (\pi \rightarrow \pi^\star)             4.42          _              _            false
  1       1     A_g        1       3     A_u          (n \rightarrow \pi^\star)               4.75          _              _            false
  1       1     A_g        1       3     B_{2g}       (n \rightarrow \pi^\star)               5.21          _              _            false
  1       1     A_g        2       3     B_{1u}       (\pi \rightarrow \pi^\star)             5.35          _              _            false