An effective fragment method for modeling solvent effects in quantum mechanical calculations

DOI PDF 12 Citations
  • Paul N. Day
    Department of Chemistry, Iowa State University, Ames, Iowa 50011
  • Jan H. Jensen
    Department of Chemistry, Iowa State University, Ames, Iowa 50011
  • Mark S. Gordon
    Department of Chemistry, Iowa State University, Ames, Iowa 50011
  • Simon P. Webb
    Department of Chemistry, Iowa State University, Ames, Iowa 50011
  • Walter J. Stevens
    Center for Advanced Research in Biotechnology, National Institute of Standards and Technology, and University of Maryland Biotechnology Institute, 9600 Gudelsky Drive, Rockville, Maryland 20850
  • Morris Krauss
    Center for Advanced Research in Biotechnology, National Institute of Standards and Technology, and University of Maryland Biotechnology Institute, 9600 Gudelsky Drive, Rockville, Maryland 20850
  • David Garmer
    Department of Physiology and Biophysics, Mt. Sinai Medical Center, New York, New York 10029
  • Harold Basch
    Chemistry Department, Bar Ilan University, Ramat Gan 52100, Israel
  • Drora Cohen
    Chemistry Department, Bar Ilan University, Ramat Gan 52100, Israel

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<jats:p>An effective fragment model is developed to treat solvent effects on chemical properties and reactions. The solvent, which might consist of discrete water molecules, protein, or other material, is treated explicitly using a model potential that incorporates electrostatics, polarization, and exchange repulsion effects. The solute, which one can most generally envision as including some number of solvent molecules as well, is treated in a fully ab initio manner, using an appropriate level of electronic structure theory. In addition to the fragment model itself, formulae are presented that permit the determination of analytic energy gradients and, therefore, numerically determined energy second derivatives (hessians) for the complete system. Initial tests of the model for the water dimer and water-formamide are in good agreement with fully ab initio calculations.</jats:p>

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