[CP2K-user] [CP2K:17625] Mulliken Analysis for Individual Orbitals

[Martin Konôpka]

Dear Leili,

As for the 2nd part of your question, I am not able to give an advice. As
for the 1st part, I am also not sure but you might perhaps try to use PDOS
section, something like the one shown below.

If you want to do a geometry relaxation or molecular dynamics as well, you
should somehow prevent calculating and printing all that information at
each ionic step. (It would be waste of resources.) I personally do
PDOS/LDOS calculations in separate runs after geometry relaxation was
completed.

&DFT
..............
..............
..............
  &PRINT

    &MO_CUBES
      NLUMO  10
      STRIDE  2 2 2
       WRITE_CUBE  .FALSE.
    &END MO_CUBES

    &PDOS
       FILENAME  PDOS
       NLUMO  10
       COMPONENTS    ! optional
    &END PDOS

    &LDOS
      LIST   1         ! the atom number 1
      COMPONENTS
    &END LDOS

.....................
.....................

    &LDOS
       LIST   8         ! the atom number 8 say
       COMPONENTS
    &END LDOS

    &EACH
      QS_SCF  0
    &END EACH

  &END PRINT

&END DFT

Best regards
Martin.

st 7. 9. 2022 o 15:33 Leili Rassouli <rassouli.leili at gmail.com> napísal(a):

> Dear all,
> I want to print the Mulliken analysis for all occupied and unoccupied
> orbitals. I used PRINT_ALL and PRINT_GOP under CP2K_INPUT
> <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> /
> MULLIKEN
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MULLIKEN.html> directory,
> but it doesn't print the Mulliken analysis for individual orbitals.
> I want to check which atomic orbital has the highest population of alpha
> and beta in each orbital (for the range of HOMO-10 - LUMO+10). Is there any
> way to print these values?
>
> In addition, I want to do the Mulliken analysis for Natural Transition
> Orbitals (NTOs). Can I use cp2k to do that?
>
>  Best regards,
> Lili
>
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