[CP2K-user] [CP2K:14462] Regular grid of gaussians

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jan 4 09:11:41 UTC 2021


You should be able to do such a calculation by defining a new 
atom type, e.g. AGHOST

      BASIS_SET "my-basis-set"

Then add atoms of this type on a regular grid to the coordinate definition.

For a test I would start with a small number of ghost atoms and check
the number of basis functions and the outcome of a geometry optimization
for a simple molecule.


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: "cp2k" <cp... at googlegroups.com>
From: "Paolo Pegolo" 
Sent by: cp... at googlegroups.com
Date: 01/03/2021 02:50PM
Subject: [CP2K:14462] Regular grid of gaussians

Dear cp2k community,

In the literature (e.g., here and here) people refer to the possibility of adding to the set of atomic centered gaussians a grid of gaussians functions fixed in space, that helps describing the wavefunction of a system with, e.g., loosely bound electrons. They use cp2k, but I have not been able to find any information about it in the manual.

How can one do this?

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