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<div class="" style="word-wrap:break-word">Dear Hyungjun,
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<div class="">in this work we actually used symmetry equivalenced HF orbitals, so the input for that part is a bit more complicated than your (symmetry-broken) case below. I've attached a somewhat simplified version of the exact input used for the paper/calculations
referenced below.</div>
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<div class="">best regards,</div>
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<div class="">-Kirk</div>
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<div class="">On Nov 5, 2014, at 7:11 PM, Hyungjun Kim <<a href="mailto:hyungjun96@kaist.ac.kr" class="">hyungjun96@kaist.ac.kr</a>> wrote:</div>
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<p class=""><span class="" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:14px; line-height:normal">Dear Molpro users,</span></p>
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I am trying to reproduce the ionization potential of Hf atom ( J. Chem. Phys, 130, 164108, 2009)</div>
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When I did the CCSD(T)/cc-pVTZ-PP calculation, the IP value is slightly different from the reported value.</div>
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My calculation gives 150.20 kcal/mol but the reported value is 149.93 kcal/mol.</div>
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I think I missed something in the input file.</div>
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I have attached my input file here, Any comments are welcome.</div>
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<div class="">symmetry,x,y,z<br class="">
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<div class="">geometry={Hf}</div>
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<div class="">basis={</div>
<div class=""> ECP,Hf,ECP60MDF;</div>
<div class=""> spdfg,Hf,CC-PVTZ-PP;c,</div>
<div class="">}</div>
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<div class="">{rhf,maxit=100</div>
<div class=""> occ,3,1,1,0,1,1,0,0</div>
<div class="">closed,2,1,1,0,1,0,0,0</div>
<div class=""> wf,12,6,2;</div>
<div class="">}</div>
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<div class="">{uccsd(t)</div>
<div class=""> core,1,1,1,0,1,0,0,0</div>
<div class="">}</div>
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<p class=""><span class="" style="font-family:Arial">---------------------------------------------------</span><br class="">
<span class="" style="font-family:Arial"><b class="">Hyungjun Kim</b>, Ph. D. Student,</span><br class="">
<span class="" style="font-family:Arial">Quantum Chemistry Laboratory, Department of Chemistry,</span></p>
<p class=""><span class="" style="font-family:Arial">Korea Advanced Institute of Science and Technology [KAIST],</span><br class="">
<span class="" style="font-family:Arial">Daejeon 305-701, Korea</span><br class="">
<span class="" style="font-family:Arial">e-mail: </span><a href="mailto:hyungjun96@kaist.ac.kr" class=""><span class="" style="font-family:Arial">hyungjun96@kaist.ac.kr</span></a><span class="" style="font-family:Arial"> or
<a href="mailto:hyungjun96@gmail.com" class="">hyungjun96@gmail.com</a></span></p>
<span class="" style="font-family:Arial"></span>
<p class=""><span class="" style="font-family:Arial">phone : +82-42-350-2861</span></p>
<span class="" style="font-family:Arial"></span>
<p class=""><span class="" style="font-family:Arial">mobile phone : +82-10-8537-5051</span></p>
<span class="" style="font-family:Arial"></span>
<p class=""><span class="" style="font-family:Arial">web : <a href="http://qclab.kaist.ac.kr" class="">
http://qclab.kaist.ac.kr</a></span><br class="">
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