# Molecule : 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)
#######################  #######################   #############
# Spin  Number  Symm       Spin  Number  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