A symmetry problem in polymer calculations |
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Authors: | Seamus F. O Shea,David P. Santry |
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Affiliation: | Department of Chemistry, McMaster University, Hamilton, Ontario, Canada |
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Abstract: | It is shown by a symmetry argument that the band gap in a symmetric polyene must be zero in the restricted single determinant approximation. Spurious band gaps can arise in SCF calculations when the symmetry of the lattice is not reflected in the lattice sums. The consequences of this symmetry problem are discussed. |
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