Abstract
Static and frequency-dependent dipole polarizabilities α and first hyperpolarizabilities β are calculated for H2O using self-consistent field (SCF) and multiconfigurational self-consistent- field (MCSCF) linear and quadratic response theory. With an active orbital space where one correlating orbital is included for each occupied valence orbital excellent agreement is obtained with the experimental hyperpolarizability. Basis set dependency has been investigated and a detailed vibrational analysis has been carried out.
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