Geometry Optimization: 2

Schlick, Tamar

doi:10.1002/0470845015.cga006

Cited by 2 publications

(1 citation statement)

References 14 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This chapter describes some of the methods that are used to optimize equilibrium geometries, locate transition structures (TSs), and follow reaction paths. Several surveys and reviews of geometry optimization are available 1–14. Rather than an extensive review of the literature, this article is directed toward practical geometry optimization methods that are currently in use.…”

Section: Introductionmentioning

confidence: 99%

Geometry optimization

Schlegel

2011

WIREs Comput Mol Sci

302

349

View full text Add to dashboard Cite

Geometry optimization is an important part of most quantum chemical calculations. This article surveys methods for optimizing equilibrium geometries, locating transition structures, and following reaction paths. The emphasis is on optimizations using quasi‐Newton methods that rely on energy gradients, and the discussion includes Hessian updating, line searches, trust radius, and rational function optimization techniques. Single‐ended and double‐ended methods are discussed for transition state searches. Single‐ended techniques include quasi‐Newton, reduced gradient following and eigenvector following methods. Double‐ended methods include nudged elastic band, string, and growing string methods. The discussions conclude with methods for validating transition states and following steepest descent reaction paths. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 790–809 DOI: 10.1002/wcms.34 This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

show abstract

Section: Introductionmentioning

confidence: 99%