How to optimize a cluster using Gaussian 09?

04 April 2017 1 3K Report

I tried to optimize 4 nickle atoms. And then calculate the binding energy with carbon. I am reproducing people's results in the 90s.

Wang Ge

The plan is 1 optimize cluster;2 optimize carbon ;3 optimize cluster + carbon. And then the zero point energy 3-(1+2); Is this the right method?

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