[CP2K:6337] Disp. correction-related parameters

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Mar 31 14:04:50 UTC 2015


LONG_RANGE_CORRECTION is a feature of the dispersion code
that estimates the contribution beyond the cutoff assuming
a homogeneous system. See similar corrections used for 
LJ potentials in classical force fields.
However, the correction has probably never been used in an
actual application.

The C9 term should be fixed, but again, no guarantee to be bug free.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: mpol 
Sent by: cp... at googlegroups.com
Date: 03/31/2015 03:01PM
Subject: [CP2K:6337] Disp. correction-related parameters

Dear CP2k developers and users,
What is the meaning of LONG_RANGE_CORRECTION parameter in PAIR_POTENTIAL section? Is there any literature references related to it?
As I remember, an issue related to calculation of C9-terms was reported some months ago (related to non-invariant creation of neighbour lists). Does it still persist or is it solved in 2.6-branch?
With best regards,MP


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