1998
DOI: 10.1002/(sici)1096-987x(19980715)19:9<1087::aid-jcc9>3.0.co;2-m
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Searching for saddle points of potential energy surfaces by following a reduced gradient

Abstract: The old coordinate driving procedure to find transition structures in chemical systems is revisited. The well‐known gradient criterion, ∇E(x)=0, which defines the stationary points of the potential energy surface (PES), is reduced by one equation corresponding to one search direction. In this manner, abstract curves can be defined connecting stationary points of the PES. Starting at a given minimum, one follows a well‐selected coordinate to reach the saddle of interest. Usually, but not necessarily, this coord… Show more

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Cited by 180 publications
(269 citation statements)
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“…Any parameterization s of the RP xðsÞ ¼ ðx 1 ðsÞ; …; x n ðsÞÞ T is called reaction coordinate. We use here the distinguished or driven coordinate method [3,4] in the modern form of RGF [5,6], also called Newton trajectory (NT).…”
Section: Introductionmentioning
confidence: 99%
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“…Any parameterization s of the RP xðsÞ ¼ ðx 1 ðsÞ; …; x n ðsÞÞ T is called reaction coordinate. We use here the distinguished or driven coordinate method [3,4] in the modern form of RGF [5,6], also called Newton trajectory (NT).…”
Section: Introductionmentioning
confidence: 99%
“…In this article, we use the definition of Newton trajectories (NT) [5,6] to define reaction channels [7]. The older definition of an RP by gradient descent, the intrinsic reaction coordinate (IRC) of Fukui [8], or more general the steepest descent (SD), the 'meta-IRC' [9], opens the possibility to divide the configuration space into basins of attraction, or catchment basins [1,10].…”
Section: Introductionmentioning
confidence: 99%
“…[2][3][4][5][6][7][8][9][10][11][12][13][14] Since the TS is a stationary point with a single negative Hessian eigenvalue this implies that the energy has to be maximized for one direction and minimized for all other directions. In a high-dimensional space, the direction, in which the energy has to be maximized, is difficult to determine.…”
Section: Search For a Ts Utilizing Newton Trajectoriesmentioning
confidence: 99%
“…In the latter case, the 1D search curve is implicitly in use; it has a loose connection to the gradient extremal of Ruedenberg and co-workers. [12] Other 1D search curves used in the past are NTs [13] or the gradient extremals [12,14].…”
Section: Search For a Ts Utilizing Newton Trajectoriesmentioning
confidence: 99%
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