QUANTUM-CHEMISTRY AND DENSITY-FUNCTIONAL CALCULATIONS OF FORMYL CHLORIDE

Calculations have been performed to determine the vertical excitation energy of HClCO using a triple zeta plus polarization basis set and quantum chemistry methods which progressively incorporate more of the correlation energy. These calculations are compared with calculations using a density functional program with a double numerical grid with polarization. The density functional calculations give a result which agrees better with experiment except for the most expensive quantum chemistry method used.