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 @ Universit? 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 @ Universit? del Piemonte Orientale > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140918/51798b8f/attachment.html
