Linear Synchronous Transit optimization method

FIGURE 17.3 Illustration of the linear synchronous transit method for generating a starting point for a transition-structure optimization. [Pg.153]

Linear dependence of basis functions, 164 Linear response function, 261 Linear scaling techniques, 80 Linear Synchronous Transit (LST) optimization method, 328 Local Density Approximation (LDA), Local Spin Density Approximation (LSDA) functionals, 182 Local minimum, 339 Localized Molecular Orbitals (LMO), 227 Localized orbital methods, 227 Localized Orbital/local oRiGin (LORG), for calculating magnetic properties, 252 Locally Updated Planes (LUP) optimization method, 330... [Pg.221]

Illustrating the Concepts 264 11.1 Geometry Convergence 264 11.1.1 Ah Initio Methods 264 11.1.2 DFT Methods 267 14.4 Choice of Coordinates 322 14.5 Transition Structure Optimization 327 14.5.1 Methods Based on Interpolation Between Reactant and Product 327 14.5.2 Linear and Quadratic Synchronous Transit 328... [Pg.4]

One-structure interpolation methods coordinate driving, linear and quadratic synchronous transit, and sphere optimization... [Pg.394]