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<p>Dear Molpro users,</p><p><br></p><p>Here is my input. </p><p><br></p><p>SO calculation using ECP follows the example in the manual.</p><p><br></p><p>Molecular orbital average is performed according to the Peterson's advice.</p><p><br></p><p>---------------------------------------------</p><p><br></p><p>memory,1000,m;</p><p><br></p><p>gprint,basis;</p><p>gprint,orbital;</p><p>gthresh,energy=1.d-8;</p><p><br></p><p>!symmetry,x,y,z</p><p>geometry={Hf}</p><p><br></p><p>basis=aug-cc-pVTZ-PP</p><p><br></p><p><br></p><p>{rhf,maxit=100</p><p> occ,4,1,1,0,1,0,0,0</p><p>closed,2,1,1,0,1,0,0,0</p><p> wf,12,1,2;</p><p>OrbPrint,3</p><p>}</p><p><br></p><p>{multi;</p><p> occ,4,1,1,1,1,1,1,0;</p><p>closed,1,1,1,0,1,0,0,0;</p><p>config;</p><p> wf,12,1,2;state,1;</p><p> select</p><p> con,2 1 1 0 0 0</p><p> wf,12,4,2;state,2;</p><p> select</p><p> con,2 1 0 1 0 0</p><p> con,2 0 1 1 0 0</p><p> con,2 0 0 0 1 1</p><p> wf,12,6,2;state,2;</p><p> select</p><p> con,2 1 0 0 1 0</p><p> con,2 0 1 0 1 0</p><p> con,2 0 0 1 0 1</p><p> wf,12,7,2;state,2;</p><p> select</p><p> con,2 1 0 0 0 1</p><p> con,2 0 1 0 0 1</p><p> con,2 0 0 1 1 0</p><p>}</p><p><br></p><p><span style="font-size: 11pt; line-height: 1.2;">{ci;</span></p><p> occ,4,1,1,1,1,1,1,0;</p><p> core,1,1,1,0,1,0,0,0;</p><p> wf,12,1,2;state,1;save,6000.2}</p><p>{ci;</p><p> occ,4,1,1,1,1,1,1,0;</p><p> core,1,1,1,0,1,0,0,0;</p><p> wf,12,4,2;state,2;save,6200.2}</p><p>{ci;</p><p> occ,4,1,1,1,1,1,1,0;</p><p> core,1,1,1,0,1,0,0,0;</p><p> wf,12,6,2;state,2;save,6300.2}</p><p>{ci;</p><p> occ,4,1,1,1,1,1,1,0;</p><p> core,1,1,1,0,1,0,0,0;</p><p> wf,12,7,2;state,2;save,6400.2}</p><p><br></p><p><span style="font-size: 11pt; line-height: 1.2;">text, mrci</span></p><p>{ci;hlsmat,ecp,6000.2,6200.2,6300.2,6400.2}</p><p><br></p><p>Best regards,</p><p>-Hyungjun</p><p><br></p>
<br><table width="99%" align="center"><tbody><tr valign="top"><td><p><span style="font-family: Arial;">---------------------------------------------------</span><br><span style="font-family: Arial;"><b>Hyungjun Kim</b>, Ph. D. Student,</span><br><span style="font-family: Arial;">Quantum Chemistry Laboratory, Department of Chemistry,</span></p><p><span style="font-family: Arial;">Korea Advanced Institute of Science and Technology [KAIST],</span><br><span style="font-family: Arial;">Daejeon 305-701, Korea</span><br><span style="font-family: Arial;">e-mail: </span><a href="mailto:hyungjun96@kaist.ac.kr"><span style="font-family: Arial;">hyungjun96@kaist.ac.kr</span></a><span style="font-family: Arial;"> or hyungjun96@gmail.com</span></p><span style="font-family: Arial;">
</span><p><span style="font-family: Arial;">phone : +82-42-350-2861</span></p><span style="font-family: Arial;">
</span><p><span style="font-family: Arial;">mobile phone : +82-10-8537-5051</span></p><span style="font-family: Arial;">
</span><p><span style="font-family: Arial;">web : http://qclab.kaist.ac.kr</span><br></p></td></tr></tbody></table><p><br></p>
<blockquote style="border-left: #000 2px solid;padding:0 0 0 5px;margin-left:5px;"><div style="line-height:18px;font-size:9pt">-----------------------원본메일-----------------------<br>보낸사람 : "Peterson, Kirk" <kipeters@wsu.edu><br>받는사람: Hyungjun Kim <hyungjun96@kaist.ac.kr><br>참 조: molpro-user molpro-user <molpro-user@molpro.net><br>보낸날짜: 2014-12-14 01:57:02 GMT +0900 (ROK)<br>제목: Re: [molpro-user] Degeneracy in MRCI calculation</div><br><br>
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Dear Hyungjun,
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<div class="">please post an input (to the list, not just to me).</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 Dec 12, 2014, at 10:55 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 tried to get MRCISD energy and spin orbit coupling (SOC) for 3F (term symbol)<span style="line-height: 17.6000003814697px; font-size: 11pt;" class=""> Hf atom. (Electronic configuration of Hf atom is 6s2, 5d2)</span></p>
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<p class="">MRCISD energy with the active space of 5d and 6s is obtained without an accurate degeneracy.</p>
<p class="">(7 states, (1Ag, 2B1g, 2B2g, 3B2g) should have the same energy.)</p>
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<p class="">I have a similar problem for Y atom (5s2 4d1) case, and the problem can be solved according to the Peterson's advice to increase an active space.</p>
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<p class="">The increased active space for Hf atom including 5s (which is semi core orbital) gives the improved result. The energy difference is reduced to 10^-6 scale but the energy level of 3F are not still perfectly degenerate.</p>
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<p class="">Could you provide me to recover the degeneracy in MRCI calculation?</p>
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<p class="">Any comments are welcome.</p>
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<p class="">Best regards,</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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