C 2011 John Wiley & Sons Ltd. / ACS / John Wiley & Sons. / / /
Facility
Wayne State University / /
IndustryTerm
redundant internal coordinate systems / periodic systems / large systems / energy barrier / dot products / gradient-based optimization algorithm / lower energy reaction path / zero-point energy / chapter use energy derivatives / coordinate systems / reactive potential energy surfaces / energy gradients / nonisotropic media / potential energy surface showing minima / minimum energy path / higher energy transition structures / nonlinear optimization algorithms / minimum energy seam crossings / search region / line search / potential energy surfaces / search directions / potential energy surface / lowest energy pathway / nonredundant coordinate systems / iterative solution / free energy surfaces / actual potential energy surfaces / chemical structure / search direction / quantum chemical calculations / transition structure search / energy difference / geometry optimization algorithms / lowest energy transition structures / lowest energy reaction path / energy / /
Organization
Wayne State University / Detroit / Department of Chemistry / /
Advanced Review Geometry optimization H. Bernhard Schlegel∗ Geometry optimization is an important part of most quantum chemical calculations. This article surveys methods for optimizing equilibrium geometries, locatin