Using bonding to guide transition state optimization
© 2015 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 36(2015), 15 vom: 05. Juni, Seite 1157-66 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
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2015
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Hessian update bond order optimization rational function optimization transition state |
| Zusammenfassung: | © 2015 Wiley Periodicals, Inc. Optimization of a transition state typically requires both a good initial guess of the molecular structure and one or more computationally demanding Hessian calculations to converge reliably. Often, the transition state being optimized corresponds to the barrier in a chemical reaction where bonds are being broken and formed. Utilizing the geometries and bonding information for reactants and products, an algorithm is outlined to reliably interpolate an initial guess for the transition state geometry. Additionally, the change in bonding is also used to increase the reliability of transition state optimizations that utilize approximate and updated Hessian information. These methods are described and compared against standard transition state optimization methods |
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| Beschreibung: | Date Completed 23.06.2015 Date Revised 28.04.2015 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23910 |