[CP2K-user] vibrational analysis

shabnam borji shabna... at gmail.com
Tue Mar 24 23:41:30 UTC 2020


Hi everybody

I trying to calculate vibrational spectrum of one molecules by use of cp2k 
package and finding that when the box size changing, the intensity of 
spectrum changing too. 

Somebody can saying to me what is the best cell vector for IR spectroscopy 

Are need to make cell optimization?
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