I've heard about the qst2 Gaussian method but I don't have any licence so I use the free GAMESS-US. Nevertheless, I didn't find any Gamess method which allows a TS finding like qst2. Have you heard about an alternative ?


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    $\begingroup$ I don't tend to use the QST2 method in gaussian but perhaps the Nudged Elastic Band approach that has been implemented in ORCA 4.1 may be of some use. It too takes the structure of both the reactant and product as inputs. ORCA is free for academic use unless the licencing has changed recently. sites.google.com/site/orcainputlibrary/geometry-optimizations/… $\endgroup$ Mar 26, 2019 at 9:46
  • $\begingroup$ Thanks, I'll check it out, looks like a new and good alternative ! $\endgroup$
    – thchem
    Mar 27, 2019 at 22:20
  • $\begingroup$ I'd also recommend the growing string method. We've recently implemented it into python github.com/ZimmermanGroup/pyGSM. It doesn't have Gaussian hooked up right now but it's fairly easy to do that. Orca works with it. $\endgroup$
    – Cody Aldaz
    Mar 31, 2020 at 1:39


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