The n ->pi* electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study
In this article, we study the n - pi* electronic transition in aqueous microsolvated formaldehyde using the coupled cluster (CC) and coupled cluster/molecular mechanics (CC/MM) methods. The CC models used are the coupled cluster singles and doubles (CCSD) and the coupled cluster second-order approximate singles and doubles (CC2) methods. The CC/MM model includes electrostatic and mutual polarizati