How to do transition state calculations using nwchem...

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

Thanks

  • 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. http://www.nwchem-sw.org/index.php/Release62:Geometry_Optimization#Mode_or_variable_to_fol... or http://www.nwchem-sw.org/index.php/Release62:Geometry_Optimization#MIN_and_TS_--_Minimum_o.... For large molecules these algorithms do not work that well and you should consider some pathway method like NEB or string method, see: http://www.nwchem-sw.org/index.php/Release62:Nudged_Elastic_Band_%28NEB%29_and_Zero_Temper... . I hope this answers your questions.

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Thank You Huub !!


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