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To quantify this, we also used the smaller 3-21g basis [J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc. 102, 939 (1980)] which lacks the d polarization functions on each center. In the volume of interest, the maximum relative difference between the 6-31g* and 3-21g potentials was smaller than 5%. That means that further refinement of the basis set will not significantly change the quality of the present results.
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11844305538
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note
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We checked that the discreetness of the electronic spectrum had no spurious effect on the response of the system by varying the tube length and by modifying the smearing factor used in the numerical convergence study.
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23
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11844300282
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note
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s → 0, ε → 1 limit (free-space limit).
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24
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11844298303
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S. V. Kalinin, V. Meunier, J. Shin, A. P. Baddorf, C. Staii, and A. T. Johnson (to be published)
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