AN UPDATED HESSIAN FORMULA FOR OPTIMIZING TRANSITION STRUCTURES WHICHEXPLICITLY CONTAINS THE POTENTIAL STRUCTURE OF THE DESIRED TRANSITIONVECTOR

Authors
BOFILL JM
Citation
Jm. Bofill, AN UPDATED HESSIAN FORMULA FOR OPTIMIZING TRANSITION STRUCTURES WHICHEXPLICITLY CONTAINS THE POTENTIAL STRUCTURE OF THE DESIRED TRANSITIONVECTOR, Chemical physics letters, 260(3-4), 1996, pp. 359-364
Citations number
20
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
260
Issue
3-4
Year of publication
1996
Pages
359 - 364
Database
ISI
SICI code
0009-2614(1996)260:3-4<359:AUHFFO>2.0.ZU;2-D
Abstract
A formula for updating the Hessian matrix during the geometry optimiza tion of first-order saddle points is reported. The updating formula co ntains explicitly the desired transition vector which, in principle, w arrants the correct convergence. The mathematical structure of this fo rmula is close to the Murtagh-Sargent-Powell formula used in the locat ion of transition structures. A sketch of the algorithm and examples a re reported.