[DFTB-Plus-User] dftb total energy

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Feb 2 11:50:12 CET 2011


>     I‘m a newbie in DFTB calculations. Recently I  got the total energy of
> H2O from DFTB and Gaussian calculations with about -111 eV and -76 Hartree
> respectively. So why the two results diffed so largely ?

  Total energies can not be compared. You should compare relative
energies: binding energies, heats of formations etc.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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