[Pw_forum] Intermolecular energy of two fragments.
valecantatore at gmail.com
Thu Sep 18 11:25:19 CEST 2014
Thank you for the answer.
Of course I've considered the BSSE and of course I know that QE works with
I was comparing the PBE results obtained with gaussian with QE PBE
pseudopotentials (in particular C.pbe-n-kjpaw_psl.0.1.UPF,
The assume isolated option that I use is assume_isolated = 'makov-payne'.
I obtain an interaction energy of about 41 kcal/mol with QE versus and
interaction energy of 0.11 kcal/mol with Gaussian (considering the CP
correction for BSSE).
Can you suggest me something?
PostDoc Researcher @ Università del Piemonte Orientale
2014-09-18 11:16 GMT+02:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>:
> 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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