[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 
code... 

Thank you for your help.
Albert.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170119/4ce5c769/attachment.html>


More information about the CP2K-user mailing list