<div dir="ltr">AFAIK, a complete match between both codes is a little bit difficult, due to their different approaches to compute terms, use of GAPW scheme among others. But take into account that B3LYP in G program is defined in a "special" way ussing the VWN3 functional instead VWN5, the later is the "correct" one (as is stated in the VWN paper) and the most used definition of B3LYP in most programs... This difference in the functional definition triggers some appreciable differences, and have to taken into account.<div>For a closer matching with G program you need to use the VWN3 instead of VWN5, check it.</div><div><br></div><div>Regards - Lucas</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mar, 10 oct 2023 a las 21:50, K.AK (<<a href="mailto:koshima02@gmail.com">koshima02@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><span style="color:rgb(80,0,80)">Dear Jürg Hutter & cp2k experts</span><div><font color="#500050"><br></font></div><div><font color="#500050">I tried to simulate optimization with suggested conditions.</font></div><div><font color="#500050"><br></font></div><div><font color="#500050">But, the atomic charge were a little different in case of gaussian or cp2k software.</font></div><div><font color="#500050">I confirmed the structure consistment with before and after optimization.</font></div><div><span border="0" cellpadding="0" cellspacing="0" width="688" style="border-collapse:collapse;width:517pt"><span width="324" style="width:243pt"></span><span width="182" span="2" style="width:137pt"></span><span height="25" style="height:18.75pt"><span height="25" width="324" style="height:18.75pt;width:243pt">The results of mulliken atomic sharge are below.<br></span>
<span width="182" style="width:137pt"><br> Gaussian </span><span width="182" style="width:137pt">cp2k</span>
</span>
<span height="25" style="height:18.75pt">
<span height="25" style="height:18.75pt"><br>F </span>-0.27228 -0.29413
</span>
<span height="25" style="height:18.75pt">
<span height="25" style="height:18.75pt"><br>O </span>-0.476218 -0.424407</span></span></div><div><span border="0" cellpadding="0" cellspacing="0" width="688" style="border-collapse:collapse;width:517pt"><span height="25" style="height:18.75pt"><span height="25" style="height:18.75pt">O </span>-0.490938 -0.44221
</span>
<span height="25" style="height:18.75pt">
<span height="25" style="height:18.75pt"><br>N </span>-0.571762 -0.522822
</span>
<span height="25" style="height:18.75pt">
<span height="25" style="height:18.75pt"><br>H </span>0.29534 0.29644
</span>
<span height="25" style="height:18.75pt">
<span height="25" style="height:18.75pt"><br>N </span>-0.611851 -0.56184
</span>
<span height="25" style="height:18.75pt">
<span height="25" style="height:18.75pt"><br>H </span>0.298201 0.299782
</span>
<span height="25" style="height:18.75pt">
<span height="25" style="height:18.75pt"><br>C </span>0.268481 0.302454
</span>
<span height="25" style="height:18.75pt">
<span height="25" style="height:18.75pt"><br>C </span>0.569844 0.487981
</span>
<span height="25" style="height:18.75pt">
<span height="25" style="height:18.75pt"><br>C </span>0.747199 0.650784
</span>
<span height="25" style="height:18.75pt">
<span height="25" style="height:18.75pt"><br>C </span>0.092956 0.057482
</span>
<span height="25" style="height:18.75pt">
<span height="25" style="height:18.75pt"><br>H </span>0.151035 0.150487
</span>
</span><font color="#500050"><br></font></div><div><font color="#500050"><br></font></div><div><font color="#500050">What did the difference of charges be caused?</font></div><div><font color="#500050">Is this charge difference an acceptable difference in DFT field?</font></div><div><font color="#500050"><br></font><div style="color:rgb(80,0,80)">regards<br></div>K.AK<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">2023年10月11日水曜日 0:02:21 UTC+9 K.AK:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><span style="color:rgb(80,0,80)">Dear Jürg Hutter & cp2k users</span><div><font color="#500050"><br></font></div><div><font color="#500050">Thank you for your suggestion.</font></div><div><font color="#500050"><br></font></div><div><font color="#500050">I try to do simutation with the set conditions you suggested.</font></div><div><font color="#500050"><br></font></div><div><div style="color:rgb(80,0,80)">regards<br></div>K.AK</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">2023年10月10日火曜日 16:50:45 UTC+9 Jürg Hutter:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi
<br>
<br>use a larger box.
<br>use a cubic box.
<br>use PERIODIC NONE and a corresponding POISSON SOLVER
<br>
<br>make the other changes I suggested.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>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>>
<br>Sent: Tuesday, October 10, 2023 9:46 AM
<br>To: cp2k
<br>Subject: Re: [CP2K:19332] cp2k vs. gaussian software
<br>
<br>Dear Jürg Hutter & cp2k community
<br> Thank you for reply.
<br>
<br>I confirmed the structure after geometry optimization.
<br>
<br>As attached snapshots, I get the much different structure of before and after optimization.
<br>I am putting in attachment the obtained snapshots (left:before, right: after).
<br>
<br>Probably, I think that the molecule connectivities did not keep the initial atoms under simulation.
<br>In case of Gaussian program, I confirmed the consistment of structure with before and after optimization.
<br>
<br>How do I solve this problem?
<br>Please advise the method to solve it.
<br>
<br>
<br>
<br> regards
<br>K.AK[before optimization.png][after optimization.png]
<br>2023年10月10日火曜日 16:21:51 UTC+9 Jürg Hutter:
<br>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 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>>
<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>
<br>--
<br>You received this message because you are subscribed to the Google Groups "cp2k" group.
<br>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>>.
<br>To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b76622de-96aa-4f99-8036-b6dcec35bba1n%40googlegroups.com" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/b76622de-96aa-4f99-8036-b6dcec35bba1n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/b76622de-96aa-4f99-8036-b6dcec35bba1n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/b76622de-96aa-4f99-8036-b6dcec35bba1n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>.
<br>
<br>--
<br>You received this message because you are subscribed to the Google Groups "cp2k" group.
<br>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>>.
<br>To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6cd294cb-df87-42fc-940a-5915617eba91n%40googlegroups.com" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/6cd294cb-df87-42fc-940a-5915617eba91n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/6cd294cb-df87-42fc-940a-5915617eba91n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/6cd294cb-df87-42fc-940a-5915617eba91n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>.
<br></blockquote></div></blockquote></div>
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/22976020-bd34-4b6f-9c42-d7d0744cbc7an%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/22976020-bd34-4b6f-9c42-d7d0744cbc7an%40googlegroups.com</a>.<br>
</blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAOFT4PJXDFJwpAiesheBQ_Q6i%2BMQqa7TVaWUhtdC3rGF_626EA%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAOFT4PJXDFJwpAiesheBQ_Q6i%2BMQqa7TVaWUhtdC3rGF_626EA%40mail.gmail.com</a>.<br />