<div dir="ltr">Dear Molpro User,<div><br></div><div>I am trying to calculate the atom-molecule system using CCSD(T). However, the RHF doesn't converge. I have followed the tutorial to use the levelshift, freezing occupation orbital, increasing DIIS, start from smaller basis set, but none of them working. Maybe, the last thing is use the MCSCF. I have browsed to this mailing list and found this thread.</div><div><br></div><div><a href="http://www.molpro.net/pipermail/molpro-user/2010-May/003756.html">http://www.molpro.net/pipermail/molpro-user/2010-May/003756.html</a><br></div><div><br></div><div>But, for me it is not clear how to use this multi card. How I should specify the number of occ, closed and/or frozen etc. I also have browsed the tutorial, but I can't get any reference how I should put these number for my system. What I want is the ground state of the system. Are there any tips? Here I copy the input file. Your helps are much appreciated.</div><div><br></div><div>PS: This geometry is correct. I want to calculate when the F atom is a little bit far away from the coronene (C24H12) molecule. The symmetry of the system is Cs.</div><div><br></div><div>Regards,</div><div><br></div><div>Aulia</div><div><br></div>
<p class=""><span class="">***</span>,Coronene-F ROCCSD<span class="">(</span>T<span class="">)</span></p>
<p class="">memory,<span class="">3000</span>,M</p>
<p class="">geometry<span class="">=</span>{</p>
<p class="">37</p>
<p class="">Coronene-Fluorine</p>
<p class=""> C <span class="">0</span><span class="">.</span><span class="">00377700</span> <span class="">3</span><span class="">.</span><span class="">61857400</span> <span class="">1</span><span class="">.</span><span class="">25075200</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">02396100</span> <span class="">2</span><span class="">.</span><span class="">93088400</span> <span class="">0</span><span class="">.</span><span class="">00000000</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">08211700</span> <span class="">1</span><span class="">.</span><span class="">51041400</span> <span class="">0</span><span class="">.</span><span class="">00000000</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">11293700</span> <span class="">0</span><span class="">.</span><span class="">79641300</span> <span class="">1</span><span class="">.</span><span class="">23792200</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">08701600</span> <span class="">1</span><span class="">.</span><span class="">50742500</span> <span class="">2</span><span class="">.</span><span class="">47136100</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">02670100</span> <span class="">2</span><span class="">.</span><span class="">93338200</span> <span class="">2</span><span class="">.</span><span class="">44086200</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">11293700</span> <span class="">0</span><span class="">.</span><span class="">79641300</span> -<span class="">1</span><span class="">.</span><span class="">23792200</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">16984000</span> -<span class="">0</span><span class="">.</span><span class="">62887500</span> <span class="">1</span><span class="">.</span><span class="">23917000</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">16984000</span> -<span class="">0</span><span class="">.</span><span class="">62887500</span> -<span class="">1</span><span class="">.</span><span class="">23917000</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">24758200</span> -<span class="">2</span><span class="">.</span><span class="">77602400</span> <span class="">0</span><span class="">.</span><span class="">00000000</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">28257300</span> -<span class="">3</span><span class="">.</span><span class="">45871800</span> <span class="">1</span><span class="">.</span><span class="">24901100</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">26699800</span> -<span class="">2</span><span class="">.</span><span class="">76707400</span> <span class="">2</span><span class="">.</span><span class="">43670500</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">20784700</span> -<span class="">1</span><span class="">.</span><span class="">33970000</span> <span class="">2</span><span class="">.</span><span class="">46852300</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">18160600</span> -<span class="">0</span><span class="">.</span><span class="">60565200</span> <span class="">3</span><span class="">.</span><span class="">68799700</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">12195100</span> <span class="">0</span><span class="">.</span><span class="">76998800</span> <span class="">3</span><span class="">.</span><span class="">68887100</span></p>
<p class=""> H -<span class="">0</span><span class="">.</span><span class="">10046600</span> <span class="">1</span><span class="">.</span><span class="">31715800</span> <span class="">4</span><span class="">.</span><span class="">63456200</span></p>
<p class=""> H -<span class="">0</span><span class="">.</span><span class="">20741200</span> -<span class="">1</span><span class="">.</span><span class="">15448400</span> <span class="">4</span><span class="">.</span><span class="">63252800</span></p>
<p class=""> H <span class="">0</span><span class="">.</span><span class="">05006000</span> <span class="">4</span><span class="">.</span><span class="">71037200</span> <span class="">1</span><span class="">.</span><span class="">24666000</span></p>
<p class=""> H -<span class="">0</span><span class="">.</span><span class="">00446400</span> <span class="">3</span><span class="">.</span><span class="">47705500</span> <span class="">3</span><span class="">.</span><span class="">38855400</span></p>
<p class=""> H -<span class="">0</span><span class="">.</span><span class="">32238000</span> -<span class="">4</span><span class="">.</span><span class="">55037800</span> <span class="">1</span><span class="">.</span><span class="">24866000</span></p>
<p class=""> H -<span class="">0</span><span class="">.</span><span class="">29501100</span> -<span class="">3</span><span class="">.</span><span class="">30909800</span> <span class="">3</span><span class="">.</span><span class="">38527200</span></p>
<p class=""> C <span class="">0</span><span class="">.</span><span class="">00377700</span> <span class="">3</span><span class="">.</span><span class="">61857400</span> -<span class="">1</span><span class="">.</span><span class="">25075200</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">02670100</span> <span class="">2</span><span class="">.</span><span class="">93338200</span> -<span class="">2</span><span class="">.</span><span class="">44086200</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">08701600</span> <span class="">1</span><span class="">.</span><span class="">50742500</span> -<span class="">2</span><span class="">.</span><span class="">47136100</span></p>
<p class=""> H <span class="">0</span><span class="">.</span><span class="">05006000</span> <span class="">4</span><span class="">.</span><span class="">71037200</span> -<span class="">1</span><span class="">.</span><span class="">24666000</span></p>
<p class=""> H -<span class="">0</span><span class="">.</span><span class="">00446400</span> <span class="">3</span><span class="">.</span><span class="">47705500</span> -<span class="">3</span><span class="">.</span><span class="">38855400</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">12195100</span> <span class="">0</span><span class="">.</span><span class="">76998800</span> -<span class="">3</span><span class="">.</span><span class="">68887100</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">18160600</span> -<span class="">0</span><span class="">.</span><span class="">60565200</span> -<span class="">3</span><span class="">.</span><span class="">68799700</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">20784700</span> -<span class="">1</span><span class="">.</span><span class="">33970000</span> -<span class="">2</span><span class="">.</span><span class="">46852300</span></p>
<p class=""> H -<span class="">0</span><span class="">.</span><span class="">10046600</span> <span class="">1</span><span class="">.</span><span class="">31715800</span> -<span class="">4</span><span class="">.</span><span class="">63456200</span></p>
<p class=""> H -<span class="">0</span><span class="">.</span><span class="">20741200</span> -<span class="">1</span><span class="">.</span><span class="">15448400</span> -<span class="">4</span><span class="">.</span><span class="">63252800</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">28257300</span> -<span class="">3</span><span class="">.</span><span class="">45871800</span> -<span class="">1</span><span class="">.</span><span class="">24901100</span></p>
<p class=""> H -<span class="">0</span><span class="">.</span><span class="">32238000</span> -<span class="">4</span><span class="">.</span><span class="">55037800</span> -<span class="">1</span><span class="">.</span><span class="">24866000</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">26699800</span> -<span class="">2</span><span class="">.</span><span class="">76707400</span> -<span class="">2</span><span class="">.</span><span class="">43670500</span></p>
<p class=""> H -<span class="">0</span><span class="">.</span><span class="">29501100</span> -<span class="">3</span><span class="">.</span><span class="">30909800</span> -<span class="">3</span><span class="">.</span><span class="">38527200</span></p>
<p class=""> C -<span class="">0</span><span class="">.</span><span class="">19755500</span> -<span class="">1</span><span class="">.</span><span class="">34323500</span> <span class="">0</span><span class="">.</span><span class="">00000000</span></p>
<p class=""> F <span class="">2</span><span class="">.</span><span class="">50121600</span> -<span class="">1</span><span class="">.</span><span class="">42473800</span> <span class="">0</span><span class="">.</span><span class="">00000000</span></p>
<p class=""><br></p>
<p class=""><br></p>
<p class="">}</p>
<p class="">BASIS<span class="">=CC</span>-PVDZ</p>
<p class="">int<span class="">;</span></p>
<p class="">{rhf<span class="">;</span>wf,<span class="">165</span>,<span class="">1</span>,<span class="">1</span>}</p>
<p class=""><br></p>
<div>rccsd<span class="">(</span>t<span class="">);</span> </div><div>---</div><div><br></div><div><br></div></div>