Calculation of reaction barrier height.

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Dear Nwchem users,

 I want to calculate the reaction barrier height of the following equation -

 

         H + OH  -->  O +  H2 .

 How can I construct the input file to calculate this?

with regards,
Bikash Patra.

Forum Regular

8:17:06 AM PDT - Tue, Jun 20th 2017
Hi Bikash, Check the NEB link in our documentation page. There is an example input file on how to setup barrier calculations. http://nwchemgit.github.io/index.php/Release66:Nudged_Elastic_Band_(NEB)_and_Zero_Temperatur... Best regards, -Niri Govind niri.govind@pnnl.gov