[Pw_forum] Intermolecular energy of two fragments.

Paolo Giannozzi 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 
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 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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