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Variational cellular method in molecular and crystal electronic structure calculations

International Journal of Quantum Chemistry, ISSN: 1097-461X, Vol: 16, Issue: 13 S, Page: 395-402
1979
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The variational cellular method (VCM) is applied to calculate the electronic structure of ground‐state CO and Na metallic crystal. The results are in fairly good agreement with other calculations and experiment. The free‐electron energy eigenvalues in a body‐centered‐cubic lattice were also obtained. It is found that VCM yields the correct solution to the “empty‐lattice test.” Copyright © 1979 John Wiley & Sons, Inc.

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