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

[J. Ye]

Hi Juerg, 

Just update some information.
6-31G for (C, H, O) SDD for Ni.   |    BASIS_MOPLOT
                             SDD            |    GTH_POTENTIALS 
isolated                                    |     in a 40*40*40 box 
(periodic none)

I am testing a new CP2K job. Every thing is same with my posted input 
except I switch the Basis set to EMSL (6-31g for C, H, O and def2-qzvp for 
Ni) and see what's the difference. 

I have another question. If I have a Ni4 cluster which should have 
spin(M=9). If I load this Ni4 cluster on Al2O3 surface and want to do a 
periodic calculation for catalytic reaction, should I considered the same 
spin (M=9) for Ni4/Al2O3 with isolated Ni4 cluster? 

How do you handle this system? 

Thanks.                    


On Monday, October 24, 2016 at 2:31:14 AM UTC-5, jgh wrote:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: "J. Ye" 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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