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Composite wave variational method for predicting molecular electronic structure

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Abstract

A composite wave variational method for calculating molecular orbitals has been developed and successfully applied to elementary molecules, say H +2 , C2, LiH, and CH4. The good results, together with the flexibility and computational simplicity of the method, suggest that it will be a useful tool for investigating the electronic structure and related properties of complex, polyatomic molecules.

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Antoci, S., Nardelli, G. Composite wave variational method for predicting molecular electronic structure. Theoret. Chim. Acta 35, 89–92 (1974). https://doi.org/10.1007/PL00020557

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  • DOI: https://doi.org/10.1007/PL00020557

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