title: Transition State Search Using a Guided Direct Inversion in the Iterative Subspace Method.
abstract: A transition state optimization method using a guided energy-represented direct inversion in the iterative subspace (gEn-DIIS) algorithm is introduced and compared with the quasi-Newton rational function optimization (RFO) method. A hybrid technique that employs a combination of RFO and guided DIIS methods at various stages of convergence is presented. A set of test molecules is optimized for comparison using the hybrid method with gEn-DIIS and the traditional RFO methods. The gEn-DIIS method presented here exhibits fast optimization and is shown to be advantageous for difficult optimizations where the reaction path is flat.
authors.affiliation: Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.
authors.forename: Joseph W
authors.initials: JW
authors.lastname: May
authors.affiliation: Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.
authors.forename: Jeremy D
authors.initials: JD
authors.lastname: Lehner
authors.affiliation: Gaussian Inc., 340 Quinnipiac St, Bldg 40, Wallingford, Connecticut 06492, United States.
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Frisch
authors.affiliation: Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.
authors.forename: Xiaosong
authors.initials: X
authors.lastname: Li