How to do transition state calculations using nwchem...

Clicked A Few Times	8:58:44 AM PST - Thu, Jan 30th 2014 Hi, I wonder whether there is any means nwchem used to do transition state calculations. Thanks

Forum Regular	1:13:06 PM PST - Thu, Jan 30th 2014 Yes that is possible in a variety of ways. First of all there are traditional transition state search algorithms. See, e.g. http://nwchemgit.github.io/index.php/Release62:Geometry_Optimization#Mode_or_variable_to_fol... or http://nwchemgit.github.io/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://nwchemgit.github.io/index.php/Release62:Nudged_Elastic_Band_%28NEB%29_and_Zero_Temper... . I hope this answers your questions.

Clicked A Few Times	1:49:21 PM PST - Thu, Jan 30th 2014 Thank You Huub !!

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