Alexei Popov
alexei.a.popov@gmail.com
what is the computational method you are using?
regards,
Alexei
On Fri Oct 1 '10 10:18am, benjoe rey wrote
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>Hi everyone, I am currently doing a project where I trace a reaction mechanism computationally. I have a single molecule as reactant and two molecules for the product --- a decomposition reaction. I was wondering if I should optimize the product's structures individually (and just sum up their individual energies for the overall product's energy) or have both of them optimized in single run. Would there be a difference?
>Thank you very much.