Hi
I just wanted to add some information on this issue.
Mayer Bond Orders are not implemented in CP2K, at least not
the straightforward evaluation that is based on Mulliken
population analysis.
The MAO_ANALYSIS is a much more difficult procedure that is
reducing the basis set dependence in population analysis.
As part of this analysis, a Bond Order is calculated in the
MAO basis. You also get a shared electron number, which is an
improved measure for bonds.
This as been tested for molecules with a large HOMO-LUMO
gap. It will not work for k-points and might have problems for
systems with small band gap and or if you use smearing.
For these systems more work is needed.
There are also other possibilities using external programs, e.g.
chargemol.
Coming back to the simple Mayer Bond Order. Implementation would be
easy but currently not at the top of my list.
best regards
Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone :
++41 44 635 4491
Institut für Chemie C FAX :
++41 44 635 6838
Universität Zürich E-mail:
hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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cp...@googlegroups.com wrote: -----
To:
cp...@googlegroups.com
From: "Anton S. Lytvynenko"
Sent by:
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Date: 09/10/2020 02:04PM
Subject: Re: [CP2K:13855] Mayer bond orders
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