Electric field variant ket for the calculation of dynamic polarizabilities. Application to H2O and N2

Abstract : The use of a new time‐dependent ket, variationally determined as a linear combination of Slater determinants associated with an electric field variant factor, provides an efficient technique for the calculation of dynamic polarizability tensors. Including electron correlation, the method is applied to the evaluation of the frequency‐dependent polarizability of H2O and N2 and can be used even when the photon energy is near the excitation energy. With relatively small basis sets, calculated polarizabilities and resonance frequencies are in good agreement with experimental values for H2O but have to be improved for N2. Copyright © 1989 John Wiley & Sons, Inc.
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International Journal of Quantum Chemistry, 1989, 36 (2), pp.169-178. 〈10.1002/qua.560360208〉
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Michel Rérat. Electric field variant ket for the calculation of dynamic polarizabilities. Application to H2O and N2. International Journal of Quantum Chemistry, 1989, 36 (2), pp.169-178. 〈10.1002/qua.560360208〉. 〈hal-01610629〉

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