hi thank you very much for the quick reply
> That's the main problem! You should start exactly from this point. You need= > to understand every step you do, otherwise what is the point? > > > I would recommend to go through the tutorial about TDDFPT: > > http://indico.ictp.it/event/7921/session/325/contribution/1280/material/0/0= > .pdf > > > What is your input for PW calculation? In the links that you provided there= > is no one pointing to the PW input. But from the PW output it seems that y= sorry about that: by mistake I copied twice the same file. Now the correct scf input is in place: http://www.dsch.univ.trieste.it/~balducci/tmp/turbo-davidson-problem/scf.in.txt > ou are using the VdW correction - do you really need it? For an isolated mo= > lecule there is no need in the VdW correction. So maybe it would be useful = well, I reasoned that the VdW correction might better account for possible long range inter ligand non-bonding interactions (ie between the P containing cages and the flat 2 rings ligand (bipyridine)) thanks again cheers -g -- Gabriele Balducci - Dipartimento di Scienze Chimiche e Farmaceutiche - Via L. Giorgieri 1 I-34127 TRIESTE tel: I-040-5583957 fax: I-040-5583903 e-mail: [email protected] Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
