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 ?


  • 3
    $\begingroup$ 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 '19 at 9:46
  • $\begingroup$ Thanks, I'll check it out, looks like a new and good alternative ! $\endgroup$
    – thab4000
    Mar 27 '19 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 '20 at 1:39

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.