The Basis Set Issue

Similar inputs are needed for other molecules. The initial geometry is to some extent arbitrary, and therefore in fact it cannot be considered as real input data. The only true information is the number and charge (kind) of the nuclei, the total molecular charge (i.e., we know how many electrons are in the system), and the multiplicity of the electronic state to be computed. The basis set issue (STO-3G) is purely technical and gives information about the quality of the results. 

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