# Molecule : Acetylene
# Comment  : Absorption energies of the acetylene molecule
# code     : MRCC
# method   : CCSDT,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ 
# DOI      : 10.1021/acs.jctc.8b00406

# Initial state            Final state               Energies (eV)
#######################  #######################   ###############
# Spin  Number  Symm       Spin  Number  Symm         E_abs
  1     1        A_1       1     1       \Sigma_u^-   7.09
  1     1        A_1       1     1       \Delta_u     7.43
  1     1        A_1       1     3       \Sigma_u^+   5.51
  1     1        A_1       1     3       \Delta_u     6.39