[CP2K-user] cp2k Mulliken charges
Raghav
raghavs... at gmail.com
Wed Feb 27 05:53:12 UTC 2019
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,
Raghav
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