[CP2K-user] [CP2K:11340] cp2k Mulliken charges

Krack Matthias (PSI) matthia... at psi.ch
Wed Feb 27 06:41:34 UTC 2019

Hi Raghav

Afaik such a print option for Mulliken charges is currently not implemented in CP2K.


Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Raghav
Gesendet: Mittwoch, 27. Februar 2019 06:53
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:11340] cp2k Mulliken charges

Dear all,

Is it possible to print Mulliken charges for only selected atoms in a system using cp2k. For eg. charges for atom index 42 43 44 are of my interest and I would like to print charges for only these atoms rather than printing them for all the atoms in the system which is time taking for very large systems.

Thanks in advance.

Best Regards,
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