Computation of large systems with economic basis set : Systems involving weak sodium-organic interaction

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)484-490
Journal / PublicationChemical Physics Letters
Volume330
Issue number3-4
Publication statusPublished - 10 Nov 2000

Abstract

We show that an economic basis set can describe systems involving sodium-organic interaction in ab initio calculations. Basis sets, in which the polarization and the diffuse functions are considered only for sodium and atoms of strong electronegativity of various Na-containing weakly bound systems, can predict geometric structures, dipole moments and binding energies with negligible basis set superposition error (BSSE), comparable to those using 6-31+G* in calculations with density functional theory. This study is expected to provide a general guideline for basis set selection in computations of large systems involving metal-organic interaction. © 2000 Elsevier Science B.V.