A deterministic global optimization approach for molecular structure determination

Costas D. Maranas, Christodoulos A. Floudas

Research output: Contribution to journalArticlepeer-review

80 Scopus citations


A deterministic global optimization algorithm is introduced for locating global minimum potential energy molecular conformations. The proposed branch and bound type algorithm attains finite e-convergence to the global minimum through the successive refinement of converging lower and upper bounds on the solution. These bounds are obtained through a novel convex lowering bounding of the total potential function and the subsequent solution of a series of nonlinear convex optimization problems. The minimization of the total potential energy function is performed on an independent set of internal coordinates involving only dihedral angles. A number of example problems illustrate the proposed approach.

Original languageEnglish (US)
Pages (from-to)1247-1261
Number of pages15
JournalThe Journal of chemical physics
Issue number2
StatePublished - 1994

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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