Mark S. Gordon


Born January 18, 1942, New York City.

Distinguished Professor of Chemistry, Iowa State University; Director, Applied Mathematical Sciences, Ames Laboratory.
Web: external link

B.S.-Rensselaer Polytechnic Institute, Troy, NY,1963; Ph.D.-Carnegie-Mellon University (John A. Pople), Pittsburgh, PA, 1967; Postdoctoral Research Associate, Iowa State University (Klaus Ruedenberg), Ames, Iowa, 11/67–11/70; Fellow, American Physical Society (2001); Senior Fulbright Scholar (2003); Midwest Award, American Chemical Society (2004); Member, International Academy of Quantum Molecular Science (2004)

Author of:

Approximately 380 scientific papers.

Important Contributions:

Interests include the development and application of new methods in scalable electronic structure theory, especially for correlated and multi-determinant wavefunctions, and methods for studying environmental effects on reaction mechanisms, all in the electronic structure code GAMESS. The recent parallel developments include highly scalable methods for open and closed shell energies and gradients for second order perturbation theory, energies, gradients and Hessians for MCSCF wavefunctions, energies for multi-reference perturbation theory, and energies for coupled cluster methods. The interest in environmental effects has led to the development of the effective fragment potential (EFP) and the surface integrated molecular orbital molecular mechanics (SIMOMM) methods. The EFP approach, originally developed to provide an accurate potential for water, has now been extended so that one can automatically generate accurate and efficient potentials for any species. SIMOMM is an embedded cluster method for the study of surface science, including heterogeneous catalysis, surface growth, etching and surface diffusion. The common motivation throughout all of this research is to develop an understanding of the mechanisms of chemical reactions in ground and excited electronic states.