Multireference coupled-cluster methods using an incomplete model space: Application to ionization potentials and excitation energies of formaldehyde

An application of the equation-of-motion

An application of the equation-of-motion coupled cluster method to the excited states of formaldehyde, acetaldehyde, and acetone

✍ Steven R. Gwaltney; Rodney J. Bartlett 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 628 KB

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