energy barrier of chemical reaction

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zjuer
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Joined: Thu Feb 17, 2011 2:05 am

energy barrier of chemical reaction

Post by zjuer » Mon May 23, 2011 10:04 pm

Hello there,
I want to use abinit to calculate energy barrier of chemical reaction, but I can't find a proper example input file as a model in the abinit share fold, so could anyone give me some suggestions, such as what keywords should I use or the calculation process? Thanks in advance.
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