Journal article
A symmetry problem in polymer calculations
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.
Authors
O'Shea SF; Santry DP
Journal
Chemical Physics Letters, Vol. 25, No. 2, pp. 164–166
Publisher
Elsevier
Publication Date
3 1974
DOI
10.1016/0009-2614(74)89109-8
ISSN
0009-2614