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Frank Jensen

Using force fields methods for locating transition structures

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The locating of transition structures (TS) using force fields method was presented. The calculation of the second derivative matrix by electronic structure methods was avoided by the use of a force field Hessian matrix at the initial geometry. The plus point of the force field Hessian was that the localization of first order saddle points and the reaction paths could be done without calculating the full Hessian matrix.
Original languageEnglish
JournalJournal of Chemical Physics
Pages (from-to)8804-8808
Number of pages5
Publication statusPublished - 2003
Externally publishedYes

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