[CP2K-user] Print molecular orbitals with LS_SCF

msha...@gmail.com mshakiba.... at gmail.com
Thu Jan 21 09:17:07 UTC 2021

Dear Marcella, 

Thank you very much for your response.

On Thursday, January 21, 2021 at 12:30:41 PM UTC+3:30 Marcella Iannuzzi 

> Hi ...
> LS_SCF works exclusively with the density matrix and the KS matrix. The 
> MOS are never explicitly calculated. 
> Regards
> Marcella
> On Thursday, January 21, 2021 at 8:38:17 AM UTC+1 msha... at gmail.com 
> wrote:
>> 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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