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Hello all, I am fairly new with COLUMBUS MRCI-SD and I am running MRCI-SD calculation with a reference from SA-CASSCF calculation. While checking the WORK/mcscfsm and WORK/ciudgsm files, it seems that the reference energies are not consistent
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Hello all,</div>
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<span class="x_elementToProof" style="margin:0px;font-size:12pt;color:rgb(0, 0, 0) !important;background-color:rgb(255, 255, 255)">I am fairly new with COLUMBUS MRCI-SD and I am running MRCI-SD calculation with a reference from SA-CASSCF calculation.</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<div class="x_elementToProof" style="margin:0px;font-size:12pt;color:rgb(0, 0, 0) !important;background-color:rgb(255, 255, 255)">
While checking the<span> </span><b><i>WORK/mcscfsm</i></b><span> </span>and<span> </span><b><i>WORK/ciudgsm<span> </span></i></b>files, it seems that the reference energies are not consistent with each other (see following).</div>
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<b><i>mcscfsm</i></b>:</div>
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<img class="x_w-764 x_h-181 ADIae w-764 h-181" size="64255" style="margin:0px;animation:0.1s ease-out 0s 1 normal none running ADIae;max-width:100%;min-width:auto;min-height:auto;cursor:pointer;height:auto" contenttype="image/png" data-outlook-trace="F:2|T:2" src="cid:e2319fbe-b4e1-4742-85ad-ffd0e3d09687"><br>
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<b><i>ciudgsm</i></b>:</div>
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<img class="x_w-796 x_h-161 ADIae w-796 h-161" size="53519" style="margin:0px;animation:0.1s ease-out 0s 1 normal none running ADIae;max-width:100%;min-width:auto;min-height:auto;cursor:pointer;height:auto" contenttype="image/png" data-outlook-trace="F:2|T:2" src="cid:08709039-91b2-491e-8828-624b8247fc4a"><br>
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The first few states are all right but the last few are inconsistent.</div>
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Am I missing something here conceptually or technically?</div>
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Relevant files: <a href="https://urldefense.com/v3/__https://drive.google.com/file/d/13LBvEGT98NpIHO7uYHql1b19n67jiXs6/view?usp=sharing__;!!KGKeukY!wJE4-QJTHxQVnTDaU5X35GwOB6OiLtBys0p5_XLqw417QlQbJNCbyOg60kjhhqWOH-lIkHMeAZu-EHtaxHfeGQ$" target="_blank" rel="noopener noreferrer" data-auth="NotApplicable" data-linkindex="0" style="margin:0px">https://drive.google.com/file/d/13LBvEGT98NpIHO7uYHql1b19n67jiXs6/view?usp=sharing</a></div>
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Thank you very much for your help!</div>
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Best,<br>
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<span style="margin:0px">Soubhik</span></div>
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