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<div>Dear Hyungjiun,</div>
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<div>Can you post your actual input? There are some tricks to using orbitals from multi in mrcc. </div>
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<div>Regards,</div>
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<div>Kirk</div>
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Sent from my iPhone</div>
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On Nov 12, 2014, at 6:54 AM, Hyungjun Kim <<a href="mailto:hyungjun96@kaist.ac.kr">hyungjun96@kaist.ac.kr</a>> wrote:<br>
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<p><span style="font-family: Arial; font-size: 11pt;">Dear Molpro developers,</span></p>
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<p><span style="font-family: Arial; font-size: 11pt;">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>
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<p><span style="font-family: Arial; font-size: 11pt;">This is my post on the MRCC forum.</span></p>
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<p><span style="font-family: Arial; font-size: 11pt;">***</span></p>
<p><span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;">
<span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">Yours sincerely,</span></p>
<p><span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;">***</span></p>
<p><span style="color: rgb(51, 51, 51); font-family: Arial; font-size: 11pt; line-height: 17.3290004730225px;"><br>
</span></p>
<p><font color="#333333" face="Arial"><span style="line-height: 17.3290004730225px;">The reply of Kallay to this question is as follows:</span></font></p>
<p><font color="#333333" face="Arial"><span style="line-height: 17.3290004730225px;">***</span></font></p>
<p><span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;">Dear Hyungjun,</span><br style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 12.7272720336914px; line-height: 17.3290004730225px;">
<span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;">{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;">
<span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;">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;">
<span style="color: rgb(51, 51, 51); font-family: Arial, Helvetica, sans-serif; font-size: 11pt; line-height: 17.3290004730225px;">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><font color="#333333" face="Arial, Helvetica, sans-serif" size="2"><span style="line-height: 17.3290004730225px; font-size: 11pt;">***</span></font></p>
<p><font color="#333333" face="Arial, Helvetica, sans-serif" size="2"><span style="line-height: 17.3290004730225px; font-size: 11pt;"><br>
</span></font></p>
<p><font color="#333333" face="Arial, Helvetica, sans-serif" size="2"><span style="line-height: 17.3290004730225px; font-size: 11pt;">I have fixed the problem referring to Kallay's comment.</span></font></p>
<p><font color="#333333" face="Arial, Helvetica, sans-serif" size="2"><span style="line-height: 17.3290004730225px; font-size: 11pt;"><br>
</span></font></p>
<p><font color="#333333" face="Arial, Helvetica, sans-serif"><span style="line-height: 17.3290004730225px;">Could you please check this problem?</span></font></p>
<p><font color="#333333" face="Arial, Helvetica, sans-serif"><span style="line-height: 17.3290004730225px;"><br>
</span></font></p>
<p><font color="#333333" face="Arial, Helvetica, sans-serif"><span style="line-height: 17.3290004730225px;">Yours sincerely,</span></font></p>
<p><font color="#333333" face="Arial, Helvetica, sans-serif"><span style="line-height: 17.3290004730225px;"><br>
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<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
<a href="mailto:hyungjun96@gmail.com">hyungjun96@gmail.com</a></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 : <a href="http://qclab.kaist.ac.kr">http://qclab.kaist.ac.kr</a></span><br>
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