Thank you for your answer.<br /><br />I have known this websistes; nevertheless, I have still some unvertainties:<br /><br />- the <span>RUN_TYPE should be obviously set to GEO_OPT. Hence, I wonder whether adding the &MOTION block with </span> <span>&GEO_OPT</span> sub-block is necessary if I prefer to rely on default parameters of CP2K?<br /><br /><div>- what would be a better approach to geometry optimization - to rely on traditional diagonalization or utilize orbital transformation (OT) methods, e.g. DIIS?<br /><br /></div><div>- the input file needs to contain information about the unit cell parameters. Meanwhile, I am interested in the analysis of a single molecule in a vacuum. Despite the fact that I sepcified PERIODOC as NONE, the program still urges me to speicfy the dimensions of a unit cell. Should I worry about it?</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">środa, 19 listopada 2025 o 11:03:16 UTC+1 Marcella Iannuzzi napisał(a):<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Derek, <div><br></div><div>Have a look at the tutorials and materials available on line</div><div>For instance: <a href="https://manual.cp2k.org/trunk/methods/optimization/geometry.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=pl&q=https://manual.cp2k.org/trunk/methods/optimization/geometry.html&source=gmail&ust=1763715637942000&usg=AOvVaw1eEpeltvnbv_tZOWrm3LDm">https://manual.cp2k.org/trunk/methods/optimization/geometry.html</a></div><div><a href="https://manual.cp2k.org/trunk/methods/dft/index.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=pl&q=https://manual.cp2k.org/trunk/methods/dft/index.html&source=gmail&ust=1763715637942000&usg=AOvVaw0zlZil9ZpuJTL_Q87Rq3gz">https://manual.cp2k.org/trunk/methods/dft/index.html</a><br></div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, November 17, 2025 at 9:22:17 AM UTC+1 Darek wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K community,<br><br><div>I would like to use CP2K software to reproduce the results obtained with GAUSSIAN.</div><div>I would like to (i) optimize the geometry and (ii) calculate the normal modes (perform a vibrational analysis) for the molecule C20H22N8O6S2, characterised with the following atomic coordinates:<br><br> S -0.9348288137 1.<a href="tel:(737)%20607-1546" value="+17376071546" rel="nofollow" target="_blank">7376071546</a> -0.2570119375<br> S -8.5585608658 -<a href="tel:(646)%20467-6835" value="+16464676835" target="_blank" rel="nofollow">1.6464676835</a> 0.<a href="tel:(368)%20229-9649" value="+13682299649" rel="nofollow" target="_blank">3682299649</a><br> O -1.7225075170 -2.4392359635 0.<a href="tel:(734)%20230-2791" value="+17342302791" rel="nofollow" target="_blank">7342302791</a><br> O 5.<a href="tel:(662)%20241-9631" value="+16622419631" target="_blank" rel="nofollow">6622419631</a> <a href="tel:(312)%20245-7843" value="+13122457843" rel="nofollow" target="_blank">1.3122457843</a> 1.1113174377<br> O 0.9652905974 -3.1942561175 -0.<a href="tel:(336)%20348-7203" value="+13363487203" rel="nofollow" target="_blank">3363487203</a><br> O 2.1658590079 -2.3323000791 1.3665937632<br> O -4.9053238253 0.1673494117 -2.0463926347<br> O -4.4544493435 2.7626511207 0.2379754834<br> N 6.<a href="tel:(354)%20567-7018" value="+13545677018" rel="nofollow" target="_blank">3545677018</a> -0.<a href="tel:(458)%20700-5407" value="+14587005407" rel="nofollow" target="_blank">4587005407</a> -0.<a href="tel:(217)%20305-8006" value="+12173058006" rel="nofollow" target="_blank">2173058006</a><br> N -0.<a href="tel:(416)%20935-0061" value="+14169350061" rel="nofollow" target="_blank">4169350061</a> -0.9115933817 -0.5569211969<br> N 9.4893184194 1.<a href="tel:(403)%20338-6030" value="+14033386030" rel="nofollow" target="_blank">4033386030</a> -0.1592059976<br> N -3.5658274844 -0.0051180853 -0.<a href="tel:(202)%20598-2838" value="+12025982838" rel="nofollow" target="_blank">2025982838</a><br> N -5.6885165154 2.1721371832 0.<a href="tel:(525)%20918-3181" value="+15259183181" rel="nofollow" target="_blank">5259183181</a><br> N -8.1321722706 0.8440732729 0.7945817183<br> N -7.0363906121 -1.0486351883 -0.0393578921<br> N -10.2999029178 0.2054481393 1.4678591822<br> C 7.7930165612 -0.<a href="tel:(214)%20313-5270" value="+12143135270" rel="nofollow" target="_blank">2143135270</a> -0.1716658051<br> C -1.1573409766 0.1792764349 -1.1905621796<br> C -2.4777133786 -0.6180481502 -0.8958502950<br> C 8.3918274207 -0.1136621170 1.2686455991<br> C 8.2402637597 1.1016089745 -0.<a href="tel:(860)%20554-4139" value="+18605544139" rel="nofollow" target="_blank">8605544139</a><br> C 5.<a href="tel:(762)%20941-3554" value="+17629413554" rel="nofollow" target="_blank">7629413554</a> -1.4298637284 -1.1360479512<br> C 9.1719475958 <a href="tel:(214)%20417-1484" value="+12144171484" rel="nofollow" target="_blank">1.2144171484</a> 1.2655995449<br> C 4.2744882080 -1.4762775994 -0.7213993948<br> C -<a href="tel:(566)%20383-6612" value="+15663836612" rel="nofollow" target="_blank">1.5663836612</a> -<a href="tel:(557)%20755-7543" value="+15577557543" target="_blank" rel="nofollow">1.5577557543</a> -0.0680720881<br> C 4.0716025858 -0.1943625484 0.0315586064<br> C 5.4238465941 0.3368927791 0.<a href="tel:(403)%20586-1552" value="+14035861552" rel="nofollow" target="_blank">4035861552</a><br> C 0.8933804250 -0.<a href="tel:(857)%20750-4747" value="+18577504747" rel="nofollow" target="_blank">8577504747</a> -0.0585808185<br> C <a href="tel:(567)%20496-5874" value="+15674965874" rel="nofollow" target="_blank">1.5674965874</a> 0.3257798306 0.0133754186<br> C 0.9014451990 1.6520119865 -0.3441922521<br> C 2.9759425706 0.5127570608 0.<a href="tel:(363)%20476-0559" value="+13634760559" rel="nofollow" target="_blank">3634760559</a><br> C 1.4231751897 -2.1709072151 0.4227074326<br> C -4.7170438553 0.<a href="tel:(347)%20966-2498" value="+13479662498" rel="nofollow" target="_blank">3479662498</a> -0.<a href="tel:(855)%20995-9974" value="+18559959974" target="_blank" rel="nofollow">8559959974</a><br> C -5.7802339700 0.9914077791 0.0248863957<br> C -7.0237244808 0.2344333237 0.2587938635<br> C -9.0780969978 -0.0503761848 0.9219919910<br> H 8.2557508097 -1.0585499776 -0.6901466240<br> H -0.9003302047 0.<a href="tel:(323)%20365-6666" value="+13233656666" rel="nofollow" target="_blank">3233656666</a> -2.2436882539<br> H -2.8751271072 -1.0778735441 -<a href="tel:(804)%20323-7475" value="+18043237475" rel="nofollow" target="_blank">1.8043237475</a><br> H 9.0589202460 -0.9618997498 1.<a href="tel:(450)%20574-4426" value="+14505744426" rel="nofollow" target="_blank">4505744426</a><br> H 7.<a href="tel:(608)%20476-4024" value="+16084764024" rel="nofollow" target="_blank">6084764024</a> -0.1201450754 2.0277323384<br> H 8.4138713866 0.9747068173 -1.9356106950<br> H 7.4570829920 1.8630843159 -0.<a href="tel:(715)%20595-9013" value="+17155959013" rel="nofollow" target="_blank">7155959013</a><br> H 6.<a href="tel:(253)%20402-9772" value="+12534029772" rel="nofollow" target="_blank">2534029772</a> -2.<a href="tel:(404)%20407-1516" value="+14044071516" target="_blank" rel="nofollow">4044071516</a> -1.0347403146<br> H 5.8815186564 -1.1032004513 -2.1801586531<br> H 8.5304379131 2.0138676841 1.6714600705<br> H 10.0909812875 1.1704579948 1.<a href="tel:(860)%20559-6531" value="+18605596531" rel="nofollow" target="_blank">8605596531</a><br> H 4.1026327029 -2.<a href="tel:(320)%20982-6434" value="+13209826434" rel="nofollow" target="_blank">3209826434</a> -0.0425246521<br> H 3.5956582393 -<a href="tel:(600)%20661-2694" value="+16006612694" rel="nofollow" target="_blank">1.6006612694</a> -<a href="tel:(572)%20957-9051" value="+15729579051" target="_blank" rel="nofollow">1.5729579051</a><br> H 9.8046010548 2.<a href="tel:(352)%20273-3933" value="+13522733933" rel="nofollow" target="_blank">3522733933</a> -0.<a href="tel:(351)%20880-9070" value="+13518809070" target="_blank" rel="nofollow">3518809070</a><br> H <a href="tel:(257)%20246-3082" value="+12572463082" target="_blank" rel="nofollow">1.2572463082</a> 2.4200491362 0.<a href="tel:(350)%20653-8043" value="+13506538043" rel="nofollow" target="_blank">3506538043</a><br> H 1.2241001402 1.9694008035 -1.3440223345<br> H 3.1977496713 <a href="tel:(441)%20264-6320" value="+14412646320" rel="nofollow" target="_blank">1.4412646320</a> 0.8921322369<br> H -3.4461485491 0.2673126885 0.7641005027<br> H 1.2586806877 -4.0116269657 0.1086545502<br> H -4.5381784035 3.6359508941 0.6535919460<br> H -10.5286245204 1.1873855850 1.<a href="tel:(562)%20328-3595" value="+15623283595" rel="nofollow" target="_blank">5623283595</a><br> H -11.0747019402 -0.3991506813 1.2341985330<br><br>Could you help me in preparing the synatctically correct input files to accomplish this task?<br>CP2K software offers mamy default options and thus I am unsure which keywords must necessarily be included in the input files.<br>For instance, I am not sure whether I should include the &MOTION block in the input file to optimize the geomtery.<br>My intention is to perform the calculations using an all-electron potential (not pseudopotential) and obtain the normal modes saved in the MOLDEN format.<br><br>Hence, I would like to kindly ask for the support of an experienced CP2K user for the support in the preparation of working input files.<br><br>Thank you in advance,</div><div>Darek</div></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">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/d99f85d8-d8d3-4730-94d9-73eb4eb46cf1n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/d99f85d8-d8d3-4730-94d9-73eb4eb46cf1n%40googlegroups.com</a>.<br />