An Application of the Equation-of-motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone

Gwaltney, S. R., & Bartlett, R. J. (1995). An Application of the Equation-of-motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone. Chemical Physics Letters. 241, 26-32.

Abstract

The equation-of-motion coupled cluster method is used to describe the electronic excitation spectra of the model carbonyl compounds, formaldehyde, acetaldehyde, and acetone. For the first few valence states and for the n = 3 Rydberg states, the average error for the vertical excitation energies is 0.08 eV.