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An algorithm for the location of transition states
Abstract
An 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.
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Citations
Cited by
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Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S., et al. (1993) · Journal of Computational Chemistry · doi:10.1002/jcc.540141112 · Cited by 20,204
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
Andzelm, J., Kölmel, C., & Klamt, A. (1995) · The Journal of Chemical Physics · doi:10.1063/1.469990 · Cited by 853
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations
Kästner, J., Carr, J. M., Keal, T. W., Thiel, W., Wander, A., & Sherwood, P. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp9028968 · Cited by 658
CREST—A program for the exploration of low-energy molecular chemical space
Pracht, P., Grimme, S., Bannwarth, C., Bohle, F., Ehlert, S., Feldmann, G., Gorges, J., Müller, M., Neudecker, T., Plett, C., et al. (2024) · The Journal of Chemical Physics · doi:10.1063/5.0197592 · Cited by 574
Metadata
- Authors
- Baker, J.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 1986-08
- Volume
- 7
- Issue
- 4
- Pages
- 385-395
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2081159460
- Cited by
- 1,491
- References
- 0
- FWCI
- 7.27
- Type
- journal article
- Language
- en
- Open access
- closed
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- Baker, J. (1986). An algorithm for the location of transition states. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.540070402
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