On Tue, Jun 16, 2015 at 10:47 AM, yelena <[email protected]> wrote: > Dear All, > I wanted to model structure with sp2 and sp3-hybridized carbon atoms. > So to do that, i need to put 2 types of carbons in my pw input, lets
no you don't. in quantum mechanical calculations hybridization is not an input parameter but an interpretation of the result. > call them C1 and C2s. And there I have to add information about hybrid > orbitals. I am not sure how to do that. Can anyone offer me some advice > or point me in direction to find answer. find somebody local that know a little bit about quantum chemistry and have that person explain this to you. or just talk to your adviser. axel. > Thank you! > PhD Student > J. Pesic > Center for Solid State and New Materials > Institute of Physics Belgrade,Serbia > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer [email protected] http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
