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Dear Hyungjun,
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<div class="">I believe you’ll find the results will be much better if you don’t restrict the close-lying 5s orbital to be closed, at least in the MRCI part.</div>
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<div class="">regards,</div>
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<div class="">-Kirk</div>
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<blockquote type="cite" class="">
<div class="">On Nov 20, 2014, at 1:45 PM, Hyungjun Kim <<a href="mailto:hyungjun96@kaist.ac.kr" class="">hyungjun96@kaist.ac.kr</a>> wrote:</div>
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<p class="">Dear Molpro users,</p>
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<p class="">I have performed SO calculation of d orbitals for Y atom by employing Stuttgart potential.</p>
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<p class="">When I have run the simulation without CI calculation,(i.e. state averaged CAS calculation), the spin-orbit calculation successfully reproduces the degeneracy.</p>
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<p class="">But the use of the states obtained by MRCI calculation splits 5 d orbitals into the energy structure of 2orb, 2orb, and 1orbital.</p>
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<p class="">I don't know why this calculation fails to reproduce the correct degeneracy, 2orbitals in low- , and 3orbitals in high-energy.</p>
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<p class="">I have attached my input below.</p>
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<p class="">Any comments are welcome.</p>
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<p class="">Yours sincerely,</p>
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<p class="">***</p>
<p class="">memory,1000,m;</p>
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<p class="">gprint,basis;</p>
<p class="">gprint,orbital;</p>
<p class="">gthresh,energy=1.d-8;</p>
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<p class="">symmetry,x,y,z</p>
<p class="">geometry={Y}</p>
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<p class="">basis=vtz-pp</p>
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<p class="">{rhf,maxit=100</p>
<p class=""> occ,2,1,1,1,1,0,0,0</p>
<p class="">closed,2,1,1,0,1,0,0,0</p>
<p class=""> wf,11,4,1;</p>
<p class="">}</p>
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<p class="">{multi;</p>
<p class=""> occ,4,1,1,1,1,1,1,0;</p>
<p class="">closed,2,1,1,0,1,0,0,0;</p>
<p class=""> wf,11,1,1;state,2;</p>
<p class=""> wf,11,4,1;state,1;</p>
<p class=""> wf,11,6,1;state,1;</p>
<p class=""> wf,11,7,1;state,1;</p>
<p class="">}</p>
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<p class="">{ci;wf,11,1,1;state,2;save,6000.2}</p>
<p class="">{ci;wf,11,4,1;state,1;save,6100.2}</p>
<p class="">{ci;wf,11,6,1;state,1;save,6200.2}</p>
<p class="">{ci;wf,11,7,1;state,1;save,6300.2}</p>
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<p class="">text, mrci</p>
<p class="">{ci;hlsmat,ecp,6000.2,6100.2,6200.2,6300.2}</p>
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<p class=""><span style="font-family: Arial;" class="">---------------------------------------------------</span><br class="">
<span style="font-family: Arial;" class=""><b class="">Hyungjun Kim</b>, Ph. D. Student,</span><br class="">
<span style="font-family: Arial;" class="">Quantum Chemistry Laboratory, Department of Chemistry,</span></p>
<p class=""><span style="font-family: Arial;" class="">Korea Advanced Institute of Science and Technology [KAIST],</span><br class="">
<span style="font-family: Arial;" class="">Daejeon 305-701, Korea</span><br class="">
<span style="font-family: Arial;" class="">e-mail: </span><a href="mailto:hyungjun96@kaist.ac.kr" class=""><span style="font-family: Arial;" class="">hyungjun96@kaist.ac.kr</span></a><span style="font-family: Arial;" class=""> or
<a href="mailto:hyungjun96@gmail.com" class="">hyungjun96@gmail.com</a></span></p>
<span style="font-family: Arial;" class=""></span>
<p class=""><span style="font-family: Arial;" class="">phone : +82-42-350-2861</span></p>
<span style="font-family: Arial;" class=""></span>
<p class=""><span style="font-family: Arial;" class="">mobile phone : +82-10-8537-5051</span></p>
<span style="font-family: Arial;" class=""></span>
<p class=""><span style="font-family: Arial;" class="">web : <a href="http://qclab.kaist.ac.kr" class="">
http://qclab.kaist.ac.kr</a></span><br class="">
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