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

# Initial state            Final state               Energies (eV)
#######################  #######################   ###############
# Number  Spin  Symm       Number  Spin  Symm         E_abs
  1       1      A_1       1       1     \Sigma_u^-   7.21
  1       1      A_1       1       1     \Delta_u     7.52
  1       1      A_1       1       3     \Sigma_u^+   5.5
  1       1      A_1       1       3     \Delta_u     6.46
  1       1      A_1       1       3     \Sigma_u^-   7.14