[Pw_forum] Intermolecular energy of two fragments.
paolo.giannozzi at uniud.it
Thu Sep 18 11:16:24 CEST 2014
On Thu, 2014-09-18 at 10:40 +0200, Valentina Cantatore wrote:
> The results obtained are not of the same order of magnitude of
> those obtained with a gaussian basis set on the same systems.
with or without basis-set superposition error corrections
(usually needed with localized orbitals)?
> Where am I wrong? Is it possible run this kind of calculation with
> Quantum Espresso? Thank you
> Valentina Cantatore
> PostDoc Researcher @ Università del Piemonte Orientale
> Pw_forum mailing list
> Pw_forum at pwscf.org
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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