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Dear Hyungjun,
<div class=""><br class="">
</div>
<div class="">since your RHF calculation proceeds to do 3 iterations rather than 1, this means your version of Molpro is not up-to-date. This was fixed some time ago. You would need to update to the latest 2012.1 in order for this work correctly.</div>
<div class=""><br class="">
</div>
<div class="">best regards,</div>
<div class=""><br class="">
</div>
<div class="">-Kirk</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
<div>
<blockquote type="cite" class="">
<div class="">On Nov 14, 2014, at 6:09 AM, Hyungjun Kim <<a href="mailto:hyungjun96@kaist.ac.kr" class="">hyungjun96@kaist.ac.kr</a>> wrote:</div>
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<p class=""> <span style="font-size: 11.5pt; line-height: 13.2pt;" class="">Dear Peterson,</span></p>
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<span style="font-size: 11.5pt;" class="">I have added rhf before the mrcc calculation and have performed the test calculation for ionization potential of Hf atom.<o:p class=""></o:p></span></p>
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<span style="font-size: 11.5pt;" class="">The MRCC requires ignore_error option since the RHF gives not converged result.<o:p class=""></o:p></span></p>
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<span style="font-size: 11.5pt;" class="">The IP calculated by using CCSDT/aVTZ-PP is slightly different from the reported value in JCP, 130, 164108, 2009.<o:p class=""></o:p></span></p>
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<span style="font-size: 11.5pt;" class="">The CCSDT/aVTZ-PP gives the ionization potential of 150.42 kcal/mol, therefore the delta CCSDT is obtained as 0.33 kcal/mol, which is different from the reported value of 0.10 kcal/mol.<o:p class=""></o:p></span></p>
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<span style="font-size: 11.5pt;" class="">The output shows that the RHF energy is slightly changed even the "maxit,1" is used. (SCF stops after 3 cycles)<o:p class=""></o:p></span></p>
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I think this is the possible problem. What other options are required to stop SCF just after the first cycle?<o:p class=""></o:p></span></p>
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<span style="font-size: 11.5pt;" class="">I have attached the input and output files of CCSDT ionization potential calculation according to your comments.<o:p class=""></o:p></span></p>
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<span style="font-size: 11.5pt;" class="">** When I manually modified the MRCC input file, fort.56, I can exactly reproduce the same results in your paper of 0.10 kcal/mol.<o:p class=""></o:p></span></p>
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<span style="font-size: 11.5pt;" class="">But Kallay gives me the comment that there are some problems of integral list which is passed from Molpro to MRCC when the multi concifugration is used as the reference.<o:p class=""></o:p></span></p>
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<span style="font-size: 11.5pt;" class="">I also attached 'Hf-CCSDT-IP1.zip' file which is manually modified MRCC input and corresponding results.<o:p class=""></o:p></span></p>
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<span style="font-size: 11.5pt;" class="">Could you please check them?<o:p class=""></o:p></span></p>
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<span style="font-size: 11.5pt;" class="">Yours sincerely,<o:p class=""></o:p></span></p>
<br class="">
<table width="99%" align="center" class="">
<tbody class="">
<tr valign="top" class="">
<td class="">
<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="">
</p>
</td>
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<p class=""><br class="">
</p>
<blockquote style="border-left: #000 2px solid;padding:0 0 0 5px;margin-left:5px;" class="">
<div style="line-height:18px;font-size:9pt" class="">-----------------------원본메일-----------------------<br class="">
보낸사람 : "Peterson, Kirk" <<a href="mailto:kipeters@wsu.edu" class="">kipeters@wsu.edu</a>><br class="">
받는사람: Hyungjun Kim <<a href="mailto:hyungjun96@kaist.ac.kr" class="">hyungjun96@kaist.ac.kr</a>><br class="">
참 조: molpro-user molpro-user <<a href="mailto:molpro-user@molpro.net" class="">molpro-user@molpro.net</a>><br class="">
보낸날짜: 2014-11-13 18:27:37 GMT +0900 (Asia/Seoul)<br class="">
제목: Re: [molpro-user] Number of electrons in MRCC</div>
<br class="">
<br class="">
Dear Hyungjun,
<div class=""><br class="">
</div>
<div class="">since the last program run before mrcc was multi, where the occ and closed cards do not correspond to a single determinant, mrcc got a little confused. Before the call to mrcc, simply insert:</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">{rhf;</div>
<div class=""> occ,4,1,1,0,1,0,0;</div>
<div class="">closed,2,1,1,0,1,0,0;</div>
<div class=""> wf,12,1,2;</div>
<div class=""> start,2140.2;maxit,1}</div>
<div class=""><br class="">
</div>
<div class="">Note that I've use the multi orbitals as initial guess and set the maximum number of iterations to 1. This will result in orbitals unchanged from your symmetry equivalenced ones from multi. You can then leave out all the options to mrcc except
method=ccsdt.</div>
<div class=""><br class="">
</div>
<div class="">regards,</div>
<div class=""><br class="">
</div>
<div class="">-Kirk</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class="">
<blockquote type="cite" class="">
<div class="">On Nov 13, 2014, at 1:28 AM, Hyungjun Kim <<a href="mailto:hyungjun96@kaist.ac.kr" class="">hyungjun96@kaist.ac.kr</a>> wrote:</div>
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<p class="">Dear Peterson, </p>
<p class=""><br class="">
</p>
<p class=""><span style="font-size: 11pt; line-height: 1.2;" class="">These are input and output files.</span></p>
<p class=""><br class="">
</p>
<p class="">Actually the input file for Zr atom is made by the simple modification on the input file you sent to me for Hf atom.</p>
<p class=""><br class="">
</p>
<p class="">Yours sincerely,</p>
<p class=""><br class="">
</p>
<p class="">-Hyungjun</p>
<br class="">
<table width="99%" align="center" class="">
<tbody class="">
<tr valign="top" class="">
<td class="">
<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="">
</p>
</td>
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<p class=""><br class="">
</p>
<blockquote style="border-left: #000 2px solid;padding:0 0 0 5px;margin-left:5px;" class="">
<div style="line-height:18px;font-size:9pt" class="">-----------------------원본메일-----------------------<br class="">
보낸사람 : "Peterson, Kirk" <<a href="mailto:kipeters@wsu.edu" class="">kipeters@wsu.edu</a>><br class="">
받는사람: Hyungjun Kim <<a href="mailto:hyungjun96@kaist.ac.kr" class="">hyungjun96@kaist.ac.kr</a>><br class="">
참 조: "<a href="mailto:molpro-user@molpro.net" class="">molpro-user@molpro.net</a>" <<a href="mailto:molpro-user@molpro.net" class="">molpro-user@molpro.net</a>><br class="">
보낸날짜: 2014-11-12 21:43:09 GMT +0900 (Asia/Seoul)<br class="">
제목: Re: [molpro-user] Number of electrons in MRCC</div>
<br class="">
<br class="">
<div class="">Dear Hyungjiun,</div>
<div class=""><br class="">
</div>
<div class="">Can you post your actual input? There are some tricks to using orbitals from multi in mrcc. </div>
<div class=""><br class="">
</div>
<div class="">Regards,</div>
<div class=""><br class="">
</div>
<div class="">Kirk</div>
<div class=""><br class="">
Sent from my iPhone</div>
<div class=""><br class="">
On Nov 12, 2014, at 6:54 AM, Hyungjun Kim <<a href="mailto:hyungjun96@kaist.ac.kr" class="">hyungjun96@kaist.ac.kr</a>> wrote:<br class="">
<br class="">
</div>
<blockquote type="cite" class="">
<div class="">
<div style="font-size: 11pt; font-family: 돋움; background-color: transparent;" class="">
<p class=""><span style="font-family: Arial; font-size: 11pt;" class="">Dear Molpro developers,</span></p>
<p class=""><br class="">
</p>
<p class=""><span style="font-family: Arial; font-size: 11pt;" class="">I have reported the same problem to the MRCC forum and the developer of MRCC, Mihaly Kallay, suggests me to report this error to Molpro developer.</span></p>
<p class=""><br class="">
</p>
<p class=""><span style="font-family: Arial; font-size: 11pt;" class="">This is my post on the MRCC forum.</span></p>
<p class=""><br class="">
</p>
<p class=""><span style="font-family: Arial; font-size: 11pt;" class="">***</span></p>
<p class=""><span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">I have tried to calculate the electronic structure of Zr atom using CCSDT in MRCC program interfaced to Molpro. Stuttgart ECP is
employed during this calculation. (Therefore only 12 electrons are left.)</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">I have symmetrized HF orbitals and have done CCSDT calculation using these orbitals.</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">While 4s and 4p orbitals are left as core electrons, 2 electrons in 5s, and 2 electrons in 4d orbitals are distributed, respectively.</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">When MRCC reads CASSCF MO, there are 4 electrons.</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">Frozen orbitals: 4 ( 1 1 1 0 1 0 0 0)</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">Active orbitals: 6 ( 3 0 0 1 0 1 1 0)</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">Active electrons: 4</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">Spin quantum number: 1.0</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">However, the output created by MRCC gives there are only 2 electrons (1alpha and 1beta).</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">Number of alpha electrons: 1</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">Number of beta electrons: 1</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">I don't know why the number of electrons is reduced from 4 to 2. Could you give me a guide to include '4d' electrons in MRCC calculation?</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">Any comments are welcome.</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">Yours sincerely,</span></p>
<p class=""><span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class="">***</span></p>
<p class=""><span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;" class=""><br class="">
</span></p>
<p class=""><font color="#333333" face="Arial" class=""><span style="line-height: 17.3290004730225px;" class="">The reply of Kallay to this question is as follows:</span></font></p>
<p class=""><font color="#333333" face="Arial" class=""><span style="line-height: 17.3290004730225px;" class="">***</span></font></p>
<p class=""><span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;" class="">Dear Hyungjun,</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;" class="">The occupation vector and the specification of active orbitals passed over to mrcc is not correct. You should contact
the molpro developers about this issue. The quick solution is to specify the directory where mrcc is executed, that is, the corresponding line in the molpro input should be extended, e.g., as</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;" class="">{MRCC,method=CCSDT,spatial=1,HF=0,nacto=0,dir='/scr/mrcc';</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;" class="">Then the scratch files required by mrcc will be saved to that directory. To correct the error edit file fort.56, and
replace the last two line by the following ones:</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;" class="">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;" class="">1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;" class="">
<span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;" class="">Then execute dmrcc in that directory. Note that in this case an MRCCSDT calculation will be run. If you want to perform
a simple CCSDT calculation, the last line of fort.56 must be deleted.</span></p>
<p class=""><font color="#333333" face="Arial, Helvetica, sans-serif" size="2" class=""><span style="line-height: 17.3290004730225px; font-size: 11pt;" class="">***</span></font></p>
<p class=""><font color="#333333" face="Arial, Helvetica, sans-serif" size="2" class=""><span style="line-height: 17.3290004730225px; font-size: 11pt;" class=""><br class="">
</span></font></p>
<p class=""><font color="#333333" face="Arial, Helvetica, sans-serif" size="2" class=""><span style="line-height: 17.3290004730225px; font-size: 11pt;" class="">I have fixed the problem referring to Kallay's comment.</span></font></p>
<p class=""><font color="#333333" face="Arial, Helvetica, sans-serif" size="2" class=""><span style="line-height: 17.3290004730225px; font-size: 11pt;" class=""><br class="">
</span></font></p>
<p class=""><font color="#333333" face="Arial, Helvetica, sans-serif" class=""><span style="line-height: 17.3290004730225px;" class="">Could you please check this problem?</span></font></p>
<p class=""><font color="#333333" face="Arial, Helvetica, sans-serif" class=""><span style="line-height: 17.3290004730225px;" class=""><br class="">
</span></font></p>
<p class=""><font color="#333333" face="Arial, Helvetica, sans-serif" class=""><span style="line-height: 17.3290004730225px;" class="">Yours sincerely,</span></font></p>
<p class=""><font color="#333333" face="Arial, Helvetica, sans-serif" class=""><span style="line-height: 17.3290004730225px;" class=""><br class="">
</span></font></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>
<p class=""><span style="font-family: Arial;" class="">phone : +82-42-350-2861</span></p>
<p class=""><span style="font-family: Arial;" class="">mobile phone : +82-10-8537-5051</span></p>
<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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<div style="font-size:9pt;font-weight:bold;padding:3px 0;" class="">대용량파일</div>
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파일 이름</th>
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파일 용량</th>
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다운로드 가능기간</th>
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<td style="font-size:9pt;padding:2px 5px;height:18px;line-height:18px;" class="">
<div style="width:340px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;" class="">
<a href="https://mail.kaist.ac.kr/Mail?act=BIGFILE_DOWNLOAD&ukey=546591193fd858f6f4a644f6&mhost=kaist.ac.kr&language=ko" target="_blank" class="">Hf-CCSDT-IP1.zip</a></div>
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<td align="right" style="font-size:9pt;padding:2px 5px;height:18px;line-height:18px;" class="">
19.6 MB</td>
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2014-12-04</td>
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