<div dir="ltr">Dear Prof. Hutter,<div> </div><div>Thank you for all the suggestions. Very helpful!!!</div><div> </div><div> </div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Oct 25, 2021 at 2:58 PM <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi 1. Why OT section require here ? Is it related to more better convergence? - It's not required, it just performs better. 2. If I go for higher cluster of water like trimer, tetramer etc. There will be more than one local minima (like cyclic structures, linear ones etc.). Is there any method in cp2k to calculate all possible local minima for given cluster size? - This is a hard problem and there is special programs that try to assess this. No easy way within CP2K. 3. For how many number of water molecules we can do geometry optimization? Is there any limitation in the number ? - No limit. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie E-mail: <a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a> Universität Zürich Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> From: "sumit agrawal" Sent by: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> Date: 10/23/2021 08:02AM Subject: Re: [CP2K:16116] How to optimized dimer or higher cluster in cp2k Dear Prof. Hutter, Now it working. Thanks!!! I have some more query regarding optimization. 1. Why OT section require here ? Is it related to more better convergence? 2. If I go for higher cluster of water like trimer, tetramer etc. There will be more than one local minima (like cyclic structures, linear ones etc.). Is there any method in cp2k to calculate all possible local minima for given cluster size? 3. For how many number of water molecules we can do geometry optimization? Is there any limitation in the number ? Thanks, Sumit On Fri, Oct 22, 2021 at 5:39 PM <<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a>> wrote: Hi I run the dimer with your setup, and the following changes: &QS METHOD GAPW EPS_DEFAULT 1.0E-14 &END QS &SCF MAX_SCF 20 EPS_SCF 1.0E-07 SCF_GUESS RESTART &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL &END &OUTER_SCF MAX_SCF 20 EPS_SCF 1.0E-07 &END &END SCF Here are the results (your results). Rather close to the Gaussian values. H2o-dimer(cp2k) H2O-dimer(gaussian) Energy = -152.89664364 Energy = -152.8967947 (Energy = -152.89098920) Frequencies Frequencies 114( -44) 128 145( 15) 156 158( 95) 157 198( 98) 184 383( 136) 360 638( 224) 634 1618(1619) 1617 1630(1622) 1637 3673(3787) 3672 3786(3792) 3789 3874(3898) 3874 3892(3900) 3895 regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie E-mail: <a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a> Universität Zürich Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> From: "sumit agrawal" Sent by: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> Date: 10/21/2021 07:34PM Subject: Re: [CP2K:16111] How to optimized dimer or higher cluster in cp2k Dear Prof. Hutter, Thanks for your response!!! I tried the same but it did not work. Is there any section I have to add in my input for hydrogen bonding interaction? Or in GEO_OPT it will take automatically? Since in gaussian due to hydrogen bonding I got a red shifted frequency (3672) whereas corresponding frequency in cp2k is 3787. Monomer frequency is 3795 and 3796 in gaussian and cp2k respectively for this mode. Thanks, Sumit On Thu, Oct 21, 2021 at 5:25 PM <<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a>> wrote: Hi Just a guess. You were using the default settings in Gaussian. The convergence criteria are then: Maximum Force 0.000450 RMS Force 0.000300 Maximum Displacement 0.001800 RMS Displacement 0.001200 It would be a good start to use the same criteria also in CP2K. (Hint: you have a factor 10 larger values) regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie E-mail: <a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a> Universität Zürich Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> From: "sumit agrawal" Sent by: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> Date: 10/21/2021 01:07PM Subject: [CP2K:16108] How to optimized dimer or higher cluster in cp2k Hii, I am trying to optimize the water dimer and higher cluster of water in cp2k and comparing the results with gaussian calculations. I already optimized the water monomer in cp2k and results are well matched with cp2k. But when I do the same for water dimer my results are completely different. In cp2k water ignoring the hydrogen bonding. Can anybody suggest to me what I am doing wrong in my input file. My input is below. And here is the frequency analysis: H2o-dimer(cp2k) H2O-dimer(gaussian) Energy = -152.89098920 Energy = -152.8967947 Frequencies Frequencies -44 128 15 156 95 157 98 184 136 360 224 634 1619 1617 1622 1637 3787 3672 3792 3789 3898 3874 3900 3895 -- 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 href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. 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