<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">Dear
Molpro-users,</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> </span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">I would like
to calculate the CCSD(T) and CASSCF for benzene. This is my input file for
benzene, but I can’t calculate it and I see the error message:</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">NOT
ENOUGH SYMMETRY ADAPTED P-SPACE CONFIGURATIONS FOUND. LAST TRESHOLD TRIED:<span style> </span>1.60</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> </span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">Could any molpro-users
help me about solve this problem. Thanks in advance.</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> </span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">Best Regards,</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> </span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">***,benzene-singlet
in a 6-31g* basis-optimization<span style> </span></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">memory,800,m</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">units=angstrom</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">gemotyp=xyz</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">geometry={</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">12</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">benzene-singlet
b3lyp/aug-cc-pvdz optimized structure</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"><span style> </span>C<span style> </span>0.00000000<span style> </span>1.39954800<span style> </span>0.00000000</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"><span style> </span>C<span style> </span>1.21204412<span style> </span>0.69977400<span style> </span>0.00000000</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"><span style> </span>C<span style> </span>-1.21204412<span style> </span>0.69977400<span style> </span>0.00000000</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"><span style> </span>C<span style> </span>1.21204412<span style> </span>-0.69977400<span style> </span>0.00000000</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"><span style> </span>C<span style> </span>0.00000000<span style> </span>-1.39954800<span style> </span>0.00000000</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"><span style> </span>C<span style> </span>-1.21204412<span style> </span>-0.69977400<span style> </span>0.00000000</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"><span style> </span>H<span style> </span>0.00000000<span style> </span>2.49056200<span style> </span>0.00000000</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"><span style> </span>H<span style> </span>2.15688996<span style> </span>1.24528100<span style> </span>0.00000000</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"><span style> </span>H<span style> </span>-2.15688996<span style> </span>1.24528100<span style> </span>0.00000000</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"><span style> </span>H<span style> </span>2.15688996<span style> </span>-1.24528100<span style> </span>0.00000000</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"><span style> </span>H<span style> </span>0.00000000<span style> </span>-2.49056200<span style> </span>0.00000000</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"><span style> </span>H<span style> </span>-2.15688996<span style> </span>-1.24528100<span style> </span>0.00000000</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">}</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"> </span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">basis=6-31g*</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">{hf;</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">wf,42,1,0;}</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"> </span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">{ccsd(t)</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">core,1,0,1,0,1,0,0,0;}</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US"> </span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">{casscf</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">closed,6,1,4,1,5,1,3,0;</span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">occ,6,1,4,1,5,1,3,0;<span style> </span></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">wf,42,1,0;}<span style> </span></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal;text-autospace:none"><span style="font-size:10.0pt;font-family:"Cambria","serif"" lang="EN-US">---</span></p>