Gauge-dependent ket calculations of dynamical polarizabilities of small molecules. Method and application to H2O
Résumé
A gauge-invariant ket function theory of magnetic properties, already presented in (ref. 1), is extended to time-dependent electric properties. The perturbed state, variationally determined as a linear combination of Slater's determinants associated with a time-dependent gauge transformation factor, allows the calculation of polarizabilities for different frequencies of the external field; it is applied to H2O including electron correlation in order to determine its electronic transitions. © 1988.