[DFTB-Plus-User] dftb total energy

Ji Zhao gxaaas at gmail.com
Tue Jan 25 15:37:27 CET 2011

Hello everyone,
    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 ?
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