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Locating transition states
Abstract
A previously reported method for locating saddle points on multidimensional surfaces by a combination of aspects of the conjugate gradients method and the quasi-Newton minimization method is now described with modifications to make it more robust. A number of model potentials from the literature and some ab initio molecular potential energy surfaces are used for test and comparison purposes.
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Citations
Cited by
Using redundant internal coordinates to optimize equilibrium geometries and transition states
Peng, C., Ayala, P. Y., Schlegel, H. B., & Frisch, M. J. (1996) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(19960115)17:1<49::aid-jcc5>3.0.co;2-0 · Cited by 2,749
Combining Synchronous Transit and Quasi‐Newton Methods to Find Transition States
Peng, C., & Bernhard Schlegel, H. (1993) · Israel Journal of Chemistry · doi:10.1002/ijch.199300051 · Cited by 2,076
A generalized synchronous transit method for transition state location
Govind, N., Petersen, M., Fitzgerald, G., King-Smith, D., & Andzelm, J. (2003) · Computational Materials Science · doi:10.1016/s0927-0256(03)00111-3 · Cited by 1,305
Fischer, S., & Karplus, M. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)85543-j · Cited by 490
Hratchian, H. P., & Schlegel, H. B. (2005) · Theory and Applications of Computational Chemistry · doi:10.1016/b978-044451719-7/50053-6 · Cited by 360
Metadata
- Authors
- Bell, S., & Crighton, J. S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1984-03-15
- Volume
- 80
- Issue
- 6
- Pages
- 2464-2475
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2020109851
- Cited by
- 235
- References
- 0
- FWCI
- 3.43
- Type
- journal article
- Language
- en
- Open access
- closed
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- Bell, S., & Crighton, J. S. (1984). Locating transition states. The Journal of Chemical Physics. https://doi.org/10.1063/1.446996
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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.
