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TSAgent: An Agentic Workflow for Autonomous Transition State Search
ref [27] · 2605.14154 · notice #2379 · dispute
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Shaama Mallikarjun Sharada, Alexis T. Bell, and Martin Head-Gordon. A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches.The Journal of Chemical Physics, 140(16): 164115, April 2014. ISSN 0021-9606. doi: 10.1063/1.4871660. URL https://doi.org/10. 1063/1.4871660. 12