[CP2K:8283] CP2K vs Gaussian, H2O move away from Ni-4L complex, however, H2O stays on Ni-4L complex, Why?

[hut... at chem.uzh.ch]

Hi

the differences could be due to the

- different functionals: M06L vs PBE-D3
- different basis sets: ?? vs ??
- different pseudopotentials: ?? vs ??
- different boundary conditions: isolated vs ??
- bad setting of calculation thresholds

regards

Juerg
--------------------------------------------------------------
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: "J. Ye" 
Sent by: cp... at googlegroups.com
Date: 10/23/2016 04:51PM
Subject: [CP2K:8283] CP2K vs Gaussian, H2O move away from Ni-4L complex, however, H2O stays on Ni-4L complex, Why?

Hi, 
I studied a Ni(OH)2 cluster, basically it is a Ni4 cluster. each Ni bond with 4 OH. Then there's two open site on top and bottom of Ni-4OH planar (Ni-4OH is square). I put two H2O molecule on the top and bottom of Ni (1.9 angstrom). The H2O move away from Ni (about 3 angstrom) after optimized by CP2K (PBE, D3), however, H2O stays at Ni (2.0 angstrom) after optimized by Gaussian( M06L). 
Any CP2K expert know the reason about this different results? 
Thanks very much!



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