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Cited by 985

The DOI matches its Crossref record; 46 of the 46 references it cites were found in a registry or an index.

Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method

Hratchian, H. P., Schlegel, H. B.·2005·Journal of Chemical Theory and Computation
DOI 10.1021/ct0499783
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Abstract

The reaction path is a key concept in the theoretical description of a chemical reaction. The intrinsic reaction coordinate is defined as the steepest descent path in mass-weighted Cartesian coordinates that connects the transition state to reactants and products on the potential energy surface. Recently, a new Hessian based predictor-corrector reaction path following algorithm was presented that is comparable to a fourth-order algorithm developed earlier. Although the method is very accurate, it is costly because second derivatives of the energy are required at each step. In this work, the efficiency of the method is greatly enhanced by employing Hessian updating. Three different updating schemes have been tested: Murtagh and Sargent, Powell-symmetric Broyden, and Bofill. Bofill's update performs the best and yields excellent speed-up.

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Metadata

Authors
Hratchian, H. P., & Schlegel, H. B.
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2004-10-21
Volume
1
Issue
1
Pages
61-69
ISSN
  • 1549-9618 (ISSN-L)
  • 1549-9626
DOI
10.1021/ct0499783
OpenAlex
W1973820731
Cited by
985
References
46
FWCI
0.61
Type
journal article
Language
en
Open access
closed

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.