[CP2K-user] [CP2K:17638] Understanding PDOS printout

Dev Rana dev.rana3 at gmail.com
Fri Sep 9 01:54:17 UTC 2022


This might be a simple question but I'm trying to understand the units for 
the PDOS printout. Specifically, is there a conversion for the MO 
Eigenvalue [a.u] to cm-1?

Best Regards,
Devyesh Rana

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