Hybridazion, sp2, sp3, single and double bonds are qualitative concepts. You can get these pieces of information from various kinds of analysis, but not directly from the output of a self-consistent calculation
Paolo On Mon, Nov 18, 2019 at 3:45 PM Pablo García Risueño < garcia.risu...@gmail.com> wrote: > Dear Espresso community > > I wanted to ask whether there is any information on sp3 and sp2 hybridized > C atoms or on which bonds are double in the output of QE (I guess that the > answer is 'no', but I wanted to be sure). > > Thank you very much. With kind regards. > > -- > -- > > Dr. Pablo García Risueño > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
