wannier center with dftb and b3lyp
johann... at gmail.com
johann... at gmail.com
Fri Jun 8 10:30:38 UTC 2018
Dear all,
I want to get trajectory with wannier center for culculate infrared
spectra. But, if I calculate DFTB trajectory then the wannier centers are
not calculated. For b3lyp trajecoty the wannier center are caluclated. What
is the difference?
I really thankful to them, if someone help in this regard.
Best regards,
Johanna
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