A NEW APPROACH TO THE GEOMETRY OPTIMIZATION OF MOLECULAR-STRUCTURES - THE SLIDING-RANGE METHOD

UNALEROGLU C., FIRAT T., BALCIOGLU N.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.74, pp.323-328, 1991 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 74
  • Publication Date: 1991
  • Doi Number: 10.1063/1.4897535
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.323-328
  • Hacettepe University Affiliated: Yes

Abstract

A method is described for the minimization of the total energy of n independent geometrical parameters, which depends on the comparison of energy values at a randomly chosen point, followed by the replacement of the point by another point with a lower energy value. The procedure adapts itself to the landscape, and contracts on to the final minimum. The method is shown to be effective and computationally feasible. An analytical relation between the number of iterations at each step and the number of parameters was found using the result of the optimizations on some known structures.