[CP2K-user] [CP2K:19899] Partial Charge in fixed system

[Jürg Hutter]

Hi

you can just use the experimental geometry and do a RUN_TYPE ENERGY
calculation. From that wavefunction you can calculate the desired properties.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of K.AK <koshima02 at gmail.com>
Sent: Wednesday, February 14, 2024 3:58 AM
To: cp2k
Subject: [CP2K:19899] Partial Charge in fixed system

Dear CP2K community,

I tried to obtain the partial charge of MOF structure in PBC conditions.

MOF system has a big atoms, so I would like to fix the atom position for all atoms in unit cell. I now used the COMPONENTS_TO_FIX XYZ in the CONSTRAINT section and I would like to use the Mulliken charge.

Could I get only the partial charge without optimization step by cp2k software and how do I set the input file?

Best regards, K.AK

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