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 1.7376071546 -0.2570119375<br /> S -8.5585608658 -1.6464676835 0.3682299649<br /> O -1.7225075170 -2.4392359635 0.7342302791<br /> O 5.6622419631 1.3122457843 1.1113174377<br /> O 0.9652905974 -3.1942561175 -0.3363487203<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 6.3545677018 -0.4587005407 -0.2173058006<br /> N -0.4169350061 -0.9115933817 -0.5569211969<br /> N 9.4893184194 1.4033386030 -0.1592059976<br /> N -3.5658274844 -0.0051180853 -0.2025982838<br /> N -5.6885165154 2.1721371832 0.5259183181<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 -0.2143135270 -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 -0.8605544139<br /> C 5.7629413554 -1.4298637284 -1.1360479512<br /> C 9.1719475958 1.2144171484 1.2655995449<br /> C 4.2744882080 -1.4762775994 -0.7213993948<br /> C -1.5663836612 -1.5577557543 -0.0680720881<br /> C 4.0716025858 -0.1943625484 0.0315586064<br /> C 5.4238465941 0.3368927791 0.4035861552<br /> C 0.8933804250 -0.8577504747 -0.0585808185<br /> C 1.5674965874 0.3257798306 0.0133754186<br /> C 0.9014451990 1.6520119865 -0.3441922521<br /> C 2.9759425706 0.5127570608 0.3634760559<br /> C 1.4231751897 -2.1709072151 0.4227074326<br /> C -4.7170438553 0.3479662498 -0.8559959974<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 0.3233656666 -2.2436882539<br /> H -2.8751271072 -1.0778735441 -1.8043237475<br /> H 9.0589202460 -0.9618997498 1.4505744426<br /> H 7.6084764024 -0.1201450754 2.0277323384<br /> H 8.4138713866 0.9747068173 -1.9356106950<br /> H 7.4570829920 1.8630843159 -0.7155959013<br /> H 6.2534029772 -2.4044071516 -1.0347403146<br /> H 5.8815186564 -1.1032004513 -2.1801586531<br /> H 8.5304379131 2.0138676841 1.6714600705<br /> H 10.0909812875 1.1704579948 1.8605596531<br /> H 4.1026327029 -2.3209826434 -0.0425246521<br /> H 3.5956582393 -1.6006612694 -1.5729579051<br /> H 9.8046010548 2.3522733933 -0.3518809070<br /> H 1.2572463082 2.4200491362 0.3506538043<br /> H 1.2241001402 1.9694008035 -1.3440223345<br /> H 3.1977496713 1.4412646320 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 1.5623283595<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>
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