<div dir="ltr">Hi Juerg, <div><br></div><div>Just update some information.</div><div>6-31G for (C, H, O) SDD for Ni. | BASIS_MOPLOT</div><div> SDD | GTH_POTENTIALS </div><div>isolated | in a 40*40*40 box (periodic none)</div><div><br></div><div>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. </div><div><br></div><div>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? </div><div><br></div><div>How do you handle this system? </div><div><br></div><div>Thanks. </div><div><br><br>On Monday, October 24, 2016 at 2:31:14 AM UTC-5, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>the differences could be due to the
<br>
<br>- different functionals: M06L vs PBE-D3
<br>- different basis sets: ?? vs ??
<br>- different pseudopotentials: ?? vs ??
<br>- different boundary conditions: isolated vs ??
<br>- bad setting of calculation thresholds
<br>
<br>regards
<br>
<br>Juerg
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<br>Juerg Hutter <wbr> Phone : ++41 44 635 4491
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<br>From: "J. Ye"
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<br>Date: 10/23/2016 04:51PM
<br>Subject: [CP2K:8283] CP2K vs Gaussian, H2O move away from Ni-4L complex, however, H2O stays on Ni-4L complex, Why?
<br>
<br>Hi,
<br>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).
<br>Any CP2K expert know the reason about this different results?
<br>Thanks very much!
<br>
<br>
<br>
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