Title

Methanol and Water Cluster Ab-Initio Structure Determination

Department

Chemistry & Biochemistry

Document Type

Article

Publication Date

Summer 2005

Abstract

A theoretical investigation into the geometry and properties
of small water (H2O)n (n=1-5) and methanol (CH3OH)m
(m=1-2) clusters is presented in this paper. Basis set effects
were also investigated. Most of the variability in the results
between basis sets occurred when the core functions were
split. Although the structures of the clusters were qualitatively
correct, basis set superposition error needs to be corrected
before more quantitative results are available.

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