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by candy
Tue May 11, 2010 12:55 am
Forum: VTSTTools
Topic: about vibrational frequency
Replies: 1
Views: 10731

about vibrational frequency

Dear guys, I have a question about the vibration frequency calculation. I use two methods to calculate vibrational frequency of a same system, but the results are different. the system: O2---> 2O on Pd/Au(100) surface. At beginning, the saddle point of the reaction was searched by using dimer method...