Geometry Optimization with Multilayer Methods Using Least-Squares Minimization.

Academic Article


  • In this article, we introduce a least-squares minimization scheme for optimizing molecular structures with mixed quantum mechanics (QM) and molecular mechanics (MM) multilayer models. A mixed-coordinate optimization framework was developed. The QM and MM regions are modeled with redundant internal coordinates and Cartesian coordinates, respectively. Within this mixed-coordinate system, a least-squares minimization method using the quasi-Newton step as the evaluation of error is constructed. The couplings between layers are treated rigidly in accordance with the mechanical embedding approach, and the MM Hessian is approximated as a scalar constant of the root-mean-square QM Hessian eigenvalues. Both two-layer and three-layer models were tested. The performance of the method developed herein shows consistently stable and fast convergence.
  • Authors

  • Liang, Wenkel
  • Chapman, Craig
  • Frisch, Michael J
  • Li, Xiaosong
  • Status

    Publication Date

  • November 9, 2010
  • Has Subject Area

    Digital Object Identifier (doi)

    Pubmed Id

  • 26617089
  • Start Page

  • 3352
  • End Page

  • 3357
  • Volume

  • 6
  • Issue

  • 11