How to do transition state calculations using nwchem...

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I wonder whether there is any means nwchem used to do transition state calculations.


  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Yes that is possible in a variety of ways. First of all there are traditional transition state search algorithms. See, e.g. or For large molecules these algorithms do not work that well and you should consider some pathway method like NEB or string method, see: . I hope this answers your questions.

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Thank You Huub !!

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