Why I get a 5000 cm-1 vibration frequency for single H2 molecule?

Jingyun Ye jingyu... at gmail.com
Fri Dec 5 16:00:52 UTC 2014

Hi, Flo

Thanks very much. It make sense. I add the keyword and it gives me T and R 
modes. CO2 is linear. So it should be 3N-5, should have 4 modes. Why does 
CP2K give me 3? Did you have this problem? 


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