Generation of Kekulé valence structures and the corresponding valence bond wave function

  title={Generation of Kekul{\'e} valence structures and the corresponding valence bond wave function},
  author={Zahid Rashid and Joop H. van Lenthe},
  journal={Journal of Computational Chemistry},
A new scheme, called “list of nonredundant bonds”, is presented to record the number of bonds and their positions for the atoms involved in Kekulé valence structures of (poly)cyclic conjugated systems. Based on this scheme, a recursive algorithm for generating Kekulé valence structures has been developed and implemented. The method is general and applicable for all kinds of (poly)cyclic conjugated systems including fullerenes. The application of the algorithm in generating Valence Bond (VB… 
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