Journal article
Incorporation of Internal Coordinates Interpolation into the Freezing String Method
Journal of chemical theory and computation, Vol.21(23), pp.12110-12120
12/09/2025
DOI: 10.1021/acs.jctc.5c01492
PMCID: PMC12874359
PMID: 41273268
Appears in UI Libraries Support Open Access
Abstract
We present an improved method for determining guess structures for transition state searches by incorporating internal coordinate interpolation into the freezing string method (FSM). We test our method on over 40 reactions across 3 benchmark data sets covering a diverse set of chemical reactions. Our results show that incorporation of internal coordinate interpolation improves the reliability of the FSM, enabling larger interpolation step sizes and fewer optimization steps per cycle, which together yield nearly a 50% reduction in computational cost while maintaining a 100% success rate on benchmark chemical reaction test cases, including systems where previous attempts based on linear synchronous transit interpolation have failed. We provide an open-source Python implementation of the FSM, in addition to the reactant, product, and transition state structures of all reactions studied.
Details
- Title: Subtitle
- Incorporation of Internal Coordinates Interpolation into the Freezing String Method
- Creators
- Jonah Marks - University of IowaJoseph Gomes - University of Iowa
- Resource Type
- Journal article
- Publication Details
- Journal of chemical theory and computation, Vol.21(23), pp.12110-12120
- DOI
- 10.1021/acs.jctc.5c01492
- PMID
- 41273268
- PMCID
- PMC12874359
- NLM abbreviation
- J Chem Theory Comput
- ISSN
- 1549-9618
- eISSN
- 1549-9626
- Publisher
- American Chemical Society
- Grant note
- University of Iowa: NA
J.G. acknowledges start up funding from The University of Iowa. This research was supported in part through computational resources provided by The University of Iowa.
- Language
- English
- Electronic publication date
- 11/22/2025
- Date published
- 12/09/2025
- Academic Unit
- Chemical and Biochemical Engineering
- Record Identifier
- 9985034936002771
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