[CP2K-user] [CP2K:18888] Mulliken population analysis for excited state

[Jürg Hutter]

Hi

there is no obvious/unique definition what a Mulliken population analysis for TDDFT would be.
The PRINT segment you are using is only active for the ground state density matrix.
For an analysis of the excitation I would suggest to use the Orbital coefficients printed or NTOs.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Simil Thomas <similt at gmail.com>
Sent: Tuesday, May 30, 2023 2:00 PM
To: cp2k
Subject: [CP2K:18866] Mulliken population analysis  for excited state

Dear all,
Would it be possible to get excited state Mulliken population analysis in cp2k?
I could print it for my ground state and excited state jobs while Mulliken population is found to be nearly same for ground and excited state (where I was expecting a charge transfer looking at valence band and conduction band pdos; valence band is localized on one fragment and conduction band on another fragment in a Metal–organic frameworks).
The keyword I used is

&FORCE_EVAL
.........
      &PRINT
        &MULLIKEN
          &EACH
           GEO_OPT 1
          &END EACH
        &END MULLIKEN
      &END PRINT

with regards
Simil

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