#olecule : Water
# Comment  : Fluorescence energies of the water molecule
# code     : Molpro
# method   : CCSD,aug-cc-pVQZ
# geom     : CC2,cc-pVDZ 
# DOI      : 10.1021/acs.jctc.8b00406

# Initial state            Final state             Energies (eV)
#######################  #######################   #############
# Number  Spin  Symm       Number  Spin  Symm       E_fluo 
  1       1     A_1        1       1     B_1        0.23   
  1       1     A_1        1       1     A_2        4.23   
  1       1     A_1        1       2     A_1        8.38