Publications [#234899] of Weitao Yang

Journal Articles
  1. Feng, H; Bian, J; Li, L; Yang, W, An efficient method for constructing nonorthogonal localized molecular orbitals, Journal of Chemical Physics, vol. 120 no. 20 (2004), pp. 9458-9466 [doi] .

    Abstract:
    A method aimed at the construction of nonorthogonal localized molecular orbitals (NOLMO) was presented. By minimizing the spread functional starting from a initial set of canonical orthogonal molecular orbitals, a set of highly localized NOLMOs were obtained. The centroids of the NOLMOs were constrained to be those of the corresponding orthogonal localized molecular orbitals (OLMO), obtained with the Boys criterion in order to enhance the stability and efficiency. It was found that the centroid constraints made the optimization for each NOLMO independent of the others, which enabled its application in large systems.