<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-align:justify"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">Merry Christmas & Happy New
Year. Some of calculations in my thesis are with Molpro. I am some problems with molpro about how to input occupied and
closed-shell orbitals for grand state of benzene. Normally, it is necessary to
define the orbital subspace for the CASSCF and MRCI calculations using core,
closed and occ keywords. Some of calculations are done but some of them are
remaining. This is my input file about benzene. </span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">memory,800,m</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">units=angstrom</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">gemotyp=xyz</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">geometry={</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">12</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">benzene-singlet b3lyp/aug-cc-pvdz
optimized structure</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> C
0.00000000 1.39954800 0.00000000</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> C
1.21204412 0.69977400 0.00000000</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> C
-1.21204412 0.69977400 0.00000000</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> C
1.21204412 -0.69977400 0.00000000</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> C
0.00000000 -1.39954800 0.00000000</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> C
-1.21204412 -0.69977400 0.00000000</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> H
0.00000000 2.49056200 0.00000000</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> H
2.15688996 1.24528100 0.00000000</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> H
-2.15688996 1.24528100 0.00000000</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> H
2.15688996 -1.24528100 0.00000000</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> H
0.00000000 -2.49056200 0.00000000</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> H
-2.15688996 -1.24528100 0.00000000</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">}</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> </span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">basis=6-31g*</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">{hf;</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">wf,42,1,0;</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">occ,6,1,4,1,5,1,3,0;</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">core,1,0,1,0,1,0,0,0;</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">closed, 6,1,4,1,5,1,3,0;}</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> </span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">ccsd(t)</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">casscf</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-autospace:none"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">mrci</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-align:justify"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">---</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif"" lang="EN-US"></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-align:justify"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">if it is not correct, can you correct it. I am looking forward to
hearing as soon as possible. Thanks in advance.</span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""></span></p>
<p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;text-align:justify"><span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US"> </span><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif""></span></p>
<span style="font-size:10.0pt;line-height:115%;font-family:"Cambria","serif"" lang="EN-US">With Best Regards,</span>