01450nas a2200169   4500008004100000022001400041245013200055210006900187260007300256300001200329490000800341520073500349100002501084700002601109700001601135856012901151       2010                        eng d  a0009-261400aInfluence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction0 aInfluence of plane wave cutoff on structural and electronic prop  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcJAN  a374-3790 v4843 a<p>Periodic systems are best described by the pseudo-potential methods. However, the accuracy of its description depends on the cut-off of plane wave basis. This is much more critical in the case of weak interactions, where a clear understanding on the influence of plane wave cut-off on the structural and electronic properties is not readily available in the literature. In the present work, we have taken a metal substituted beta zeolite-H2O complex for understanding this objective. Our studies show that while a lower cut-off of 500 eV is sufficient for the convergence of the structural parameters, description of energy-dependent properties necessitates a high cut-off value. (C) 2009 Elsevier B.V. All rights reserved.</p>1 aKulkarni, Bhakti, S.1 aKrishnamurty, Sailaja1 aPal, Sourav  uhttps://library.ncl.res.in/content/influence-plane-wave-cut-structural-and-electronic-properties-sn-bea-and-ti-bea-zeolite-0