[CP2K:8560] Re: Kohn-Sham matrix in Hybrid.
Albert de J.
thealbe... at gmail.com
Thu Jan 19 14:33:33 CET 2017
I may be wrong but as far as I understand, when we use a DZVP or a TZVP, a
given orbital (s,p,f,...) is represented in the basis by a sum of atomic
orbitals. In the Pdos only the sum of the contribution is provided. For
example,for Zn with a DZVP, the overlap is decomposed on 2s, 3s, 3px, 3py,
3pz, 4px, 4py, 4pz ... while the contribution in the outputted PDOS are
provide for s (=2s+3s), px (=2px+3px), ...
You are right, the PDOS works without any problem with ADMM. However I have
not yet found an option that provide me with the 'raw' eigenvalues (while
using OT). I want the decomposition of each MO on all the orbitals of the
basis. Those are definitely computed by the PDOS module, but I just do not
know how to output the full decomposition without modifying the source
Thank you for your help.
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