Advertisement

IMiCMO: a new integrated ab initio multicenter molecular orbitals method for molecular dynamics calculations in solvent cluster systems

Authors

  • Shoji Morita,

    1. Department of Information Systems Engineering, Faculty of Engineering, Osaka Sangyo University, Daito 574-8530, Japan
    Search for more papers by this author
  • Shogo Sakai

    Corresponding author
    1. Department of Information Systems Engineering, Faculty of Engineering, Osaka Sangyo University, Daito 574-8530, Japan
    • Department of Information Systems Engineering, Faculty of Engineering, Osaka Sangyo University, Daito 574-8530, Japan
    Search for more papers by this author

Abstract

A new computational scheme integrating ab initio multicenter molecular orbitals for determining forces of individual atoms in large cluster systems is presented. This method can be used to treat systems of many molecules, such as solvents by quantum mechanics. The geometry parameters obtained for three models of water clusters by the present method are compared with those obtained by the full ab initio MO method. The results agree very well. The scheme proposed in this article also intended for use in modeling cluster systems using parallel algorithms. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1107–1112, 2001

Ancillary