DOI: 10.1002/jcc.540070402. An algorithm for the location of transition states

An algorithm for the location of transition states

10.1002/jcc.540070402

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractAn algorithm for locating transition states designed for use in the ab initio program package GAUSSIAN 82 is presented. It is capable of locating transition states even if started in the wrong region of the energy surface, and, by incorporating the ideas on hessian mode following due to Cerjan and Miller, can locate transition states for alternative rearrangement/dissociation reactions from the same initial starting point. It can also be used to locate minima.

Bibliography

Baker, J. (1986). An algorithm for the location of transition states. Journal of Computational Chemistry, 7(4), 385â395. Portico.

Authors 1

Jon Baker (first)

References 18 Referenced 1,362

10.1007/978-1-4684-8541-7_4
10.1063/1.439708
{'key': 'e_1_2_1_4_2', 'first-page': '225', 'volume': '13', 'author': 'Pople J. A.', 'year': '1979', 'journal-title': 'Int. J. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Symp. by Pople J. A. (1979)
10.1016/0009-2614(79)80117-7
10.1063/1.443771
J. S.Binkley M. J.Frisch D. J.Defrees K.Raghavachari R. A.Whiteside H. B.Schlegel E. M.Fluder andJ. A.Pople Carnegie‐Mellon University Pittsburgh PA 15213 USA.
10.1002/jcc.540030212
10.1063/1.442352
10.1063/1.446996
10.1021/j100238a013
10.1021/j100247a015
10.1016/0009-2614(75)85665-X
{'key': 'e_1_2_1_14_2', 'volume-title': 'Practical Methods of Optimization: Unconstrained Optimization', 'author': 'Fletcher R.', 'year': '1980'} / Practical Methods of Optimization: Unconstrained Optimization by Fletcher R. (1980)
10.1007/BF01584071
10.1007/BF00547608
10.1351/pac198456121831
10.1016/0009-2614(82)83661-0 / Chem. Phys. Letts. by Bouma W. J. (1982)
10.1007/BF00554788

Dates

Type	When
Created	20 years, 7 months ago (Jan. 1, 2005, 7:25 p.m.)
Deposited	1 year, 10 months ago (Oct. 20, 2023, 6:51 p.m.)
Indexed	2 days, 3 hours ago (Aug. 20, 2025, 8:37 a.m.)
Issued	39 years ago (Aug. 1, 1986)
Published	39 years ago (Aug. 1, 1986)
Published Online	20 years, 11 months ago (Sept. 1, 2004)
Published Print	39 years ago (Aug. 1, 1986)

Funders 0

None

BibTeX

@article{Baker_1986, title={An algorithm for the location of transition states}, volume={7}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.540070402}, DOI={10.1002/jcc.540070402}, number={4}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Baker, Jon}, year={1986}, month=aug, pages={385–395} }

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