<span style="color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px; text-wrap: nowrap;">Dear Jürg Hutter & cp2k community</span><br /> Thank you for reply.<div><br /></div><div>I confirmed the structure after geometry optimization.</div><div><br /></div><div>As attached snapshots, I get the much different structure of before and after optimization.</div><div>I am putting in attachment the obtained snapshots (left:before, right: after).<br /></div><div><br /></div><div>Probably, I think that the molecule connectivities did not keep the initial atoms under simulation.</div><div>In case of Gaussian program, I confirmed the consistment of structure with before and after optimization.</div><div><br /></div><div>How do I solve this problem?</div><div>Please advise the method to solve it.</div><div><br /></div><div><br /></div><div><br /></div><div> regards<br /></div><div>K.AK<img alt="before optimization.png" width="485px" height="418px" src="cid:abe9cfbe-9b08-44a5-9fb1-d3127ef0cf2d" /><img alt="after optimization.png" width="489px" height="442px" src="cid:11d3b8e8-cd26-4fca-aa3c-61d38ba05108" /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">2023年10月10日火曜日 16:21:51 UTC+9 Jürg Hutter:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>I made some changes to your input:
<br>
<br>EPS_ISO -> use the default value
<br> &MGRID
<br> CUTOFF 400
<br> NGRIDS 4
<br> REL_CUTOFF 60
<br> &END MGRID
<br>I used the default interaction potential. You probably should use
<br>a setting for an isolated molecule (Poisson solver, Periodicity NONE)
<br>to get best comparison to QC programs.
<br>I also used an cubic box, I don't see why you have does angles defined.
<br>
<br>I calculated the charges at the initial geometry:
<br>
<br> CP2K G16
<br> 1 C 0.298435 0.302041
<br> 2 C 0.058327 0.056900
<br> 3 N -0.521926 -0.521311
<br> 4 C 0.648801 0.647720
<br> 5 N -0.562059 -0.561722
<br> 6 C 0.486531 0.485664
<br> 7 F -0.297309 -0.295955
<br> 8 O -0.430784 -0.419662
<br> 9 H 0.303720 0.295938
<br> 10 O -0.441045 -0.438800
<br> 11 H 0.297841 0.299063
<br> 12 H 0.159468 0.150124
<br>
<br>Maybe the different Mulliken charges are due to another problem,
<br>e.g. different geometries after optimization?
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of K.AK <<a href data-email-masked rel="nofollow">kosh...@gmail.com</a>>
<br>Sent: Monday, October 9, 2023 11:29 AM
<br>To: cp2k
<br>Subject: [CP2K:19322] cp2k vs. gaussian software
<br>
<br>Dear experts,
<br>
<br>I am performing DFT calculations using the QS method.
<br>
<br>Also, I did the same optimization using Gaussian.
<br>In the case of Gaussian software, the simulated conditions were below.
<br>Basis set: 6-31G(d,p), Simulation: DFT, B3LYP
<br>
<br>But, the results of atomic charge caluculated from Mulliken population are much different.
<br>(I used ALL_POTINTIALS at cp2k/data/ as potentials.)
<br>
<br>Please advise about the cp2k simulation method and input file.
<br>
<br>I am putting in attachment my input.
<br>
<br>Best wishes
<br>K.AK
<br>
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<br></blockquote></div>
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