Test Surfaces for Geometry Optimization, Transition State Searching and Reaction Path Following (pp. 49-60)
Authors: H. Bernhard Schlegel
Abstract: Analytical surfaces are often used to test algorithms for finding minima, saddle points and steepest descent reaction paths. Some of the most frequently used test surfaces are collected and discussed. These include the Muller-Brown, Halgern-Lipscomb, Cerjan-Miller, Adams, Culot-Dive-Nguyen-Ghusysen, Dey-Janicki-Ayers and Quapp-Wolfe-Schlegel surfaces. Additional surfaces presented including PES1, I, V, T and H surfaces, serpentine, whirlpool, and bifurcating surfaces, a helical valley and a slot canyon.