[CP2K-user] Multipoles and core-shell model
pierre.a... at gmail.com
Thu Jun 11 14:29:07 UTC 2020
Dear CP2K users,
I am checking the DIPOLE and QUADRUPOLE subsections in
FORCE_EVAL%SUBSYS%MULTIPOLES. I am puzzled by the absence of specification
of a local framework. To my experience, the latter is necessary as
multipoles are not defined in a univoque way when the previous terms are
not null and are therefore framework dependant. How does CP2K account for
this? Does CP2K define automatically the framework based on connectivity?
Is the multipolar interactions subjected to the exclusion list (no
nonbonded interactions between 1-2 and 1-3 atoms)?
Finally, when using a core-shell model to model polarisation, is there a
way to exclude bonded atoms (1-2 and 1-3) from the interactions aside from
the SHELL_CUTOFF in FORCE_EVAL%MM%FORCEFIELD%SHELL?
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