[Pw_forum] question about hybridized atoms

[Axel Kohlmeyer]

On Tue, Jun 16, 2015 at 10:47 AM, yelena <yelena at ipb.ac.rs> 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
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.