[CP2K-user] Print molecular orbitals with LS_SCF

Marcella Iannuzzi marci... at gmail.com
Thu Jan 21 09:00:41 UTC 2021

Hi ...

LS_SCF works exclusively with the density matrix and the KS matrix. The MOS 
are never explicitly calculated. 

On Thursday, January 21, 2021 at 8:38:17 AM UTC+1 msha... at gmail.com 

> Hello everyone,
> I cannot print the molecular orbitals when I use LS_SCF, neither MO_CUBES 
> nor MO. Also, I cannot print the PDOS (although with the keyword 
> ENERGY_WINDOWS we can see the DOS but not for each atom type). Is there any 
> way to print out the molecular orbitals with LS_SCF? 
> Thank you very much in advance.
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