Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 24, Issue 12, Pages 1514-1527Publisher
WILEY
DOI: 10.1002/jcc.10231
Keywords
potential energy surface; geometry optimization; ab initio molecular dynamics; transition states; reaction paths
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Potential energy surfaces form a central concept in the application of electronic structure methods to the study of molecular structures, properties, and reactivities. Recent advances in tools for exploring potential energy surfaces are surveyed. Methods for geometry optimization of equilibrium structures, searching for transition states, following reaction paths and ab initio molecular dynamics are discussed. For geometry optimization, topics include methods for large molecules, QM/MM calculations, and simultaneous optimization of the wave function and the geometry. Path optimization methods and dynamics based techniques for transition state searching and reaction path following are outlined. Developments in the calculation of ab initio classical trajectories in the Born-Oppenheimer and Car-Parrinello approaches are described. (C) 2003 Wiley Periodicals, Inc.
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