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Updated Hessian matrix and the restricted step method for locating transition structures (1994)

Bofill, Josep Maria

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 15 (1994), S. 1-11

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Details

ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: A family of the updated Hessian matrices for locating transition structures is presented. An analysis and improvement of the restricted step algorithm described by Culot et al. is proposed. The efficiency of the latter method is compared with other well-established methods for locating transition structures. © 1994 by John Wiley & Sons, Inc.

Additional Material: 13 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540150102

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