The n->pie electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanisms study

A study of n->pie electronic transition in aqueous microsolvated formaldehyde using the coupled cluster (CC) and coupled cluster/molecular mechanics (CC/MM) methods is presented. The study concluded that the CC/MM method is a cost-efficient and reliable alternative to supermolecular calculations for the study of solvent effects on n-> electronic excitation energy of formaldehyde.