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Tetsuya Kato, Yukina Yokoi and Hideo Sekino Basis set limit computation of dynamic polarizability at near-resonance region International Journal of Quantum Chemistry 113

Version of Record online: 11 MAY 2012 | DOI: 10.1002/qua.24148

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Real large Gaussian basis functions are required to reproduce the polarizability in near-resonance region of the complete set result by multiresolution multiwavelet (MRMW) basis functions. Computation by such large Gaussian basis functions is less efficient than by the MRMW basis functions at best. Sometimes, those large Gaussian functions cause over-completeness problems where SCF is not convergent.

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