[Wannier] projection on user-defined hybrid orbitals
jss2142 at gmail.com
Wed Jun 7 16:56:22 CEST 2017
I would like to know whether I can project on a hybrid orbitals that is a
linear combination of orbitals (not listed in "Table 3.1 angular
functions... " in the user-guide).
For example, I want to project on a hybrid orbital like;
-sqrt(3/8) * fxz2 + sqrt(5/8) * fx(x2-3y2)
(here, fxz2 is l=3,mr=2; fx(x2-3y2) is l=3,mr=6).
There is no such a hybrid orbital in the list of Table 3.1, and it seems
user-defined linear combination is not permitted as a parameter when I
carefully read Chapter 3, the user-guide.
If it needs some correction of source files, which src files do I have to
Department of Applied Physics,
University of Tokyo, Hongo 7-3-1,
Bunkyo-ku, Tokyo 113-8656, JAPAN
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Wannier