[DFTB-Plus-User] dftb total energy

[Bálint Aradi]

Hi,

>     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,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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