<div dir="ltr"><span id="result_box" class="" lang="en"><span class="">Hello;<br><br>I </span></span><span id="result_box" class="" lang="en"><span class=""><span id="result_box" class="" lang="en"><span class="">calculated </span></span>the <b>IR, NMR </b> of an organic molecule </span></span><span id="result_box" class="" lang="en"><span class=""><span id="result_box" class="" lang="en"><span class=""><span id="result_box" class="" lang="en"><span class="">in </span></span>the gas phase </span></span>with the Gaussianda09 program. </span></span><br><span id="result_box" class="" lang="en"><span class=""><span id="result_box" class="" lang="en"><span class="">I have to do the calculations(</span></span></span></span><span id="result_box" class="" lang="en"><span class=""><span id="result_box" class="" lang="en"><span class=""><span id="result_box" class="" lang="en"><span class=""><span id="result_box" class="" lang="en"><span class="">IR, NMR,</span></span><b><span id="result_box" class="" lang="en"><span class=""><b> </b></span></span><font size="2"><u>lattice energy</u></font>) </b></span></span> of the same molecule in the crystal phase. </span></span></span></span><span id="result_box" class="" lang="en"><span class=""><span id="result_box" class="" lang="en"><span class=""><span id="result_box" class="short_text" lang="en"><span class="">I have this cif file of this molecule. </span></span></span></span></span></span><br><span id="result_box" class="" lang="en"><span class=""><span id="result_box" class="" lang="en"><span class=""><span id="result_box" class="short_text" lang="en"><span class=""><span id="result_box" class="short_text" lang="en"><span class="">I have never used CP2K before. </span></span></span></span></span></span></span></span><br><span id="result_box" class="" lang="en"><span class=""><span id="result_box" class="" lang="en"><span class=""><span id="result_box" class="short_text" lang="en"><span class=""><span id="result_box" class="short_text" lang="en"><span class=""><span id="result_box" class="short_text" lang="en"><span class="">May you help me please?</span></span></span></span></span></span></span></span></span></span></div>