[Pw_forum] Intermolecular energy of two fragments.

[Valentina Cantatore]

Thank you for the answer.

Of course I've considered the BSSE and of course I know that QE works with
Rydberg.

I was comparing the PBE results obtained with gaussian with QE PBE
pseudopotentials (in particular C.pbe-n-kjpaw_psl.0.1.UPF,
N.pbe-n-kjpaw_psl.0.1.UPF, H.pbe-kjpaw_psl.0.1.UPF,
Pb.pbe-dn-kjpaw_psl.0.2.2.UPF, I.pbe-n-kjpaw_psl.0.2.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?

Thank you!

Valentina Cantatore
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)?
>
> P.
>
> > 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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> > Pw_forum at pwscf.org
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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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