print Hessian in vibrational analysis calculation
ada.a.... at gmail.com
Tue Nov 7 17:27:35 UTC 2017
I am running vibrational analysis using cp2k 4.1, currently. It seems from
the source code that the Hessian can be printed as an ASCII file, at least
from what I can tell. I tried changing the print settings to debug, but I
still do not get a Hessian in the output.
Is there anyway to get the Hessian from the vibrational analysis?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user