<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: 0 0 0 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:0 0 0 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>
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