Quantum Monte Carlo calculations of electronic excitation energies: the case of the singlet $n\to {\pi }^{\ast }$ (CO) transition in acrolein

Julien Toulouse, Michel Caffarel, Peter Reinhardt +2

We report state-of-the-art quantum Monte Carlo calculations of the singlet $n\to {\pi }^{\ast }$ (CO) vertical excitation energy in the acrolein molecule, extending the recent study of Bouab…