Theoretical studies of atmospheric triatomic molecules: A b i n i t i o equations of motion excitation energies for valence states of the configuration 1π3g2π1u in CO2

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Abstract
Polarized and unpolarized basis set equations‐of‐motion vertical spectra are presented for the five lowest valence states of CO2. In addition to the traditional solution method, an iterative diagonalization scheme is used to solve the renormalized matrix equations. The equations‐of‐motion methods depend on the basis set in much the same fashion as conventional SCF, MCSCF, and CI methods. The iterative diagonalization changes the excitation energies by ∼0.2 eV. The final polarized basis spectrum is the most accurate available for CO2.