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.

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Bikash,

Check the NEB link in our documentation page. There is an example input file on how to setup barrier calculations.

http://www.nwchem-sw.org/index.php/Release66:Nudged_Elastic_Band_(NEB)_and_Zero_Temperatur...

Best regards,
-Niri Govind

niri.govind@pnnl.gov


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