Hi,<div>in the pictures you posted the order of the atoms seems totally different between the two codes. Are you sure you have labelled / specified coordinates for your atoms consistently when running the two codes?</div><div>Matt </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 11 October 2023 at 08:56:39 UTC+1 K.AK wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Jürg Hutter & cp2k experts<div> </div><div>Thank you for your help.</div><div> </div><div>Your results are great consistment.</div><div>but, I did not get the same results.</div><div>Probably, I think the accurate conditions for gaussian and cp2k program.</div><div> </div><div>If possible, it would be helpful if you could attach the file calculation terms or input failes (gaussian: .gjf , cp2k: .inp).</div><div> </div><div>regards</div><div>K.AK </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">2023年10月11日水曜日 16:16:38 UTC+9 Jürg Hutter: </div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> Hi for your reference, here are the charges I get after geometry optimization. I used default settings in both codes. G16 CP2K 1 C 0.302512 0.302685 2 C 0.056933 0.056588 3 N -0.521581 -0.521206 4 C 0.650616 0.649432 5 N -0.561838 -0.561196 6 C 0.487665 0.486565 7 F -0.293979 -0.294131 8 O -0.424335 -0.423591 9 H 0.296440 0.296449 10 O -0.442591 -0.441756 11 H 0.299573 0.299576 12 H 0.150585 0.150585 regards JH ________________________________________ From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of K.AK <<a rel="nofollow">kosh...@gmail.com</a>> Sent: Wednesday, October 11, 2023 2:50 AM To: cp2k Subject: Re: [CP2K:19346] cp2k vs. gaussian software Dear Jürg Hutter & cp2k experts I tried to simulate optimization with suggested conditions. But, the atomic charge were a little different in case of gaussian or cp2k software. I confirmed the structure consistment with before and after optimization. The results of mulliken atomic sharge are below. Gaussian cp2k F -0.27228 -0.29413 O -0.476218 -0.424407 O -0.490938 -0.44221 N -0.571762 -0.522822 H 0.29534 0.29644 N -0.611851 -0.56184 H 0.298201 0.299782 C 0.268481 0.302454 C 0.569844 0.487981 C 0.747199 0.650784 C 0.092956 0.057482 H 0.151035 0.150487 What did the difference of charges be caused? Is this charge difference an acceptable difference in DFT field? regards K.AK 2023年10月11日水曜日 0:02:21 UTC+9 K.AK: Dear Jürg Hutter & cp2k users Thank you for your suggestion. I try to do simutation with the set conditions you suggested. regards K.AK 2023年10月10日火曜日 16:50:45 UTC+9 Jürg Hutter: Hi use a larger box. use a cubic box. use PERIODIC NONE and a corresponding POISSON SOLVER make the other changes I suggested. regards JH ________________________________________ From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of K.AK <<a rel="nofollow">kosh...@gmail.com</a>> Sent: Tuesday, October 10, 2023 9:46 AM To: cp2k Subject: Re: [CP2K:19332] cp2k vs. gaussian software Dear Jürg Hutter & cp2k community Thank you for reply. I confirmed the structure after geometry optimization. As attached snapshots, I get the much different structure of before and after optimization. I am putting in attachment the obtained snapshots (left:before, right: after). Probably, I think that the molecule connectivities did not keep the initial atoms under simulation. In case of Gaussian program, I confirmed the consistment of structure with before and after optimization. How do I solve this problem? Please advise the method to solve it. regards K.AK[before optimization.png][after optimization.png] 2023年10月10日火曜日 16:21:51 UTC+9 Jürg Hutter: Hi I made some changes to your input: EPS_ISO -> use the default value &MGRID CUTOFF 400 NGRIDS 4 REL_CUTOFF 60 &END MGRID I used the default interaction potential. You probably should use a setting for an isolated molecule (Poisson solver, Periodicity NONE) to get best comparison to QC programs. I also used an cubic box, I don't see why you have does angles defined. I calculated the charges at the initial geometry: CP2K G16 1 C 0.298435 0.302041 2 C 0.058327 0.056900 3 N -0.521926 -0.521311 4 C 0.648801 0.647720 5 N -0.562059 -0.561722 6 C 0.486531 0.485664 7 F -0.297309 -0.295955 8 O -0.430784 -0.419662 9 H 0.303720 0.295938 10 O -0.441045 -0.438800 11 H 0.297841 0.299063 12 H 0.159468 0.150124 Maybe the different Mulliken charges are due to another problem, e.g. different geometries after optimization? regards JH ________________________________________ From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of K.AK <<a rel="nofollow">kosh...@gmail.com</a>> Sent: Monday, October 9, 2023 11:29 AM To: cp2k Subject: [CP2K:19322] cp2k vs. gaussian software Dear experts, I am performing DFT calculations using the QS method. Also, I did the same optimization using Gaussian. In the case of Gaussian software, the simulated conditions were below. Basis set: 6-31G(d,p), Simulation: DFT, B3LYP But, the results of atomic charge caluculated from Mulliken population are much different. (I used ALL_POTINTIALS at cp2k/data/ as potentials.) Please advise about the cp2k simulation method and input file. I am putting in attachment my input. Best wishes K.AK -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a rel="nofollow">cp2k+uns...@googlegroups.com</a>>. 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