Frequency-dependent polarizabilities and first hyperpolarizabilities of CO and H2O from coupled cluster calculations

Frequency-dependent electronic polarizabilities and first hyperpolarizabilities for CO and H2O have been investigated in coupled-cluster response theory calculations. Triple excitation effects have been considered by means of the CC3 model which has recently been implemented for frequency-dependent polarizabilities and first hyperpolarizabilities. The final estimates for polarizabilities and first hyperpolarizabilities are in good agreement with experimental results.