<div dir="ltr"><div dir="ltr"> Thank you dear Mattheas.Best,Victor ***************** Hi Victor...you need to add for each atomic kind the corresponding &KIND section for the GHOST kind like &KIND C_ghost BASIS_SET DZVP-MOLOPT-GTH GHOST &END KIND to get reasonable results. Usually, one is interested in the last number, the “BSSE-free interaction energy” which is here the difference of the total energies from run (5) and runs (3) and (4), i.e. (5) – [(3) + (4)]. A positive value implies a repulsive interaction (no binding) after removing the BSSE via the counterpoise (CP) correction. </div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Oct 19, 2022 at 12:12 PM Krack Matthias (PSI) <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.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"><div class="msg3180507299752115616"> <div style="overflow-wrap: break-word;" lang="en-CH"> <div class="m_3180507299752115616WordSection1"> Hi Victor Without the full input, it is difficult to make any suggestion. Do you have a &BSSE section defining the FRAGMENTS? Best Matthias <div style="border-color:rgb(181,196,223) currentcolor currentcolor;border-style:solid none none;border-width:1pt medium medium;padding:3pt 0cm 0cm"> From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Victor Volkov <<a href="mailto:volkovskr@gmail.com" target="_blank">volkovskr@gmail.com</a>> Date: Saturday, 15 October 2022 at 19:53 To: cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> Subject: [CP2K:17873] understanding BSSE print out </div> <div> Dear members: </div> <div> good evening/morning. </div> <div> </div> <div> it is not clear to me how to interpret CP2K print out for BSSE. </div> <div> </div> <div> If I take a small guest (like benzene) next to a carbon layer using GWP/PBE/DZVP </div> <div> Of course, since interactions are so week, DFTD3 is a must - otherwise a benzene may "fly away". </div> <div> </div> <div> Then, using BSSE for S1(guest) and S2 (carbon layer) </div> <div> CP2K prints </div> <div> S1 + S2ghost: Total energy -455.12112693238430 Hartree S1ghost + S2: Total energy -455.12112693238430 Hartree S1 + S2: Total energy -455.12112693238441 Hartree </div> <div> </div> <div> The differences are none or tiny. </div> <div> </div> <div> However, the final print is: </div> CP-corrected Total energy: 0.015729 1-body contribution: -44.96634268204556 1-body contribution: -410.13905550190344 2-body contribution: 455.121127 BSSE-free interaction energy: 455.121127 <div> </div> <div> First, it is not clear what is "CP". </div> <div> </div> <div> Next, if this is the value of the BSSE artifact (due to the wave-function truncation), </div> <div> then its huge 41.2964895 kJ/mole. </div> <div> This would be almost twice larger than the binding energy of benzene-like guests when at carbonaceous surfaces. </div> <div> This would mean that quality evaluations of binding energies for such systems using CP2K would be very difficult. </div> <div> </div> <div> Any comments to hear would be nice. </div> <div> </div> <div> Finally, it is not clear why 2-body contribution and BSSE-free interaction are printed as positive numbers. </div> <div> </div> <div> I hope the questions I ask be interesting for users and helpful for the on-line manual to update. </div> <div> </div> <div> After all, I wish to note that it was by a rare chance I was able to track the old </div> <div> notice on the importance of declaring </div> <div> &KIND X_ghost BASIS_SET DZVP-MOLOPT-SR-GTH GHOST &END KIND </div> <div> </div> <div> Even though ... </div> <div> if I skip such definition, the numbers would come "a bit better" </div> <div> :-) </div> <div> CP would be about 21 kJ/mole, what is about comparable to the binding energy </div> <div> of a benzene-like guest to a carbonaceous material. </div> <div> </div> <div> Thank you for your time and attention. </div> <div> </div> <div> I wish everybody be well and happy. </div> <div> </div> <div> Victor </div> <div> </div> <div> </div> <div> </div> <div> </div> <div> </div> <div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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