Dear Hutter,<div> </div><div>I did tests as you did, it works.</div><div>Thank you for your great support.</div><div> </div><div>Sincerely,</div><div>Bharat Sharma <div class="gmail_quote">On Mon, Aug 20, 2012 at 4:00 AM, <<a href="mailto:hut...@pci.uzh.ch" target="_blank">hut...@pci.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi sorry first for my mixup of Ag and Au. I made a couple of quick checks. It seems that there are at least two minima within LSD PM6 for AgO. If you start with a bond distance of 1.0 you end up at a bond of 1.90 and Hf=134kcal. If you start with a bond distance of 3.0 you converge to d=2.03 and Hf=97.8kcal. Maybe you can map out the potential energy curve and see if there are any more minima. regards Juerg <div class="im"> -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a> Physical Chemistry Institute FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838">++41 44 635 6838</a> University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> </div>From: Bharat Sharma Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 08/17/2012 07:52PM Subject: Re: [CP2K:3975] CP2K PM6 result does not consistent with MOPAC PM6 <div class="HOEnZb"><div class="h5"> Dear Hutter, Thank you for your reply. Au parameters are correct as reported in paper. I started the calculation with the Ag-O distance of 2.03Angstrom both in CP2K and MOPAC (simply same initial geometry). The uptimized bond length of Ag-O from CP2K is 1.90 A where as from MOPAC is 2.03A which is consistent with PM6 results in "AM1* parameters for palladium and silver, J Mol Model (2011) 17:2585–2600)". I did not one shot energy calculation with Ag-O distance of 2.03A in CP2K but the heat of formation is 135.7645 kcal/mole but from MOPAC is 98.21kcal/mole. I did the test calculation of AgH+, Ag(NH3)4+, AgF from both in CP2K and MOPAC but results are fairly similar( error ~ or less 1 kcal/mole). In all test calculations, the initial geometries for CP2K and MOPAC are same. Thank you. Sincerely, Bharat Sharma On Fri, Aug 17, 2012 at 7:36 AM, <<a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a>> wrote: Hi I quickly checked, the Au parameters should be correct. Can you make some additional tests? For example is the optimized geometry the same? What is the difference in energy for a given geometry? Are the results correct for other molecules containing these atomic types? regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a> Physical Chemistry Institute FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838">++41 44 635 6838</a> University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> From: bharat Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 08/16/2012 04:21PM Subject: [CP2K:3974] CP2K PM6 result does not consistent with MOPAC PM6 Dear Experts, I did the semiempirical calculation with PM6 for the small system of AgO. CP2K gives the Heat of formation of 134.9850424864 kcal/mol whereas MOPAC gives the 98.21606 kcal/mol. The experimental Heat of formation is about 53.0 kcal/mol. I do not know why CP2K can not reproduce the same result as MOPAC. Can anybody help me to figure out, what wrong is going on in CP2K calculation. My simple input is following. Thank you in advance. Sincerely, Bharat Sharma &FORCE_EVAL METHOD Quickstep &DFT CHARGE 0 LSD T &QS METHOD PM6 &SE ANALYTICAL_GRADIENTS F &END &END QS &SCF SCF_GUESS ATOMIC &END SCF &END DFT &SUBSYS &CELL ABC 20.0 20.0 20.0 PERIODIC NONE &END CELL &COORD O -2.48815585 0.31201747 0.00696372 Ag -4.60495278 0.41447825 0.06239400 &END COORD &END SUBSYS &END FORCE_EVAL &MOTION &GEO_OPT MAX_ITER 5000 &END GEO_OPT &END MOTION &GLOBAL PROJECT AgO RUN_TYPE GEO_OPT &END GLOBAL -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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