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Hello, The point to realise here is that the first four states are consistent between MCSCF and MRCI. And then, states 5-8 look different. This probably means that those states have strong contributions from external configurations. And this,
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<p>Hello,<br>
</p>
<p><br>
</p>
<p>The point to realise here is that the first four states are consistent between MCSCF and MRCI. And then, states 5-8 look different. This probably means that those states have strong contributions from external configurations. And this, in turn, means that
the active space might not be optimal. So if you look at cipcls you might see that there are big contributions from y-walks.</p>
<p><br>
</p>
<p>-Felix<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 14/06/2022 16:01, Hans Lischka via Columbus wrote:<br>
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<blockquote type="cite" cite="mid:99b5e80f-f5f2-a95f-0ac9-746224c0bf17@univie.ac.at">
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Hi Soubhik, The eref value you are showing is a relaxed one taken from the the CI expansion. Therefore, it is not the same as the mcscf energies you listed. You should be able to see the mcscf values in the first iteration if you used ivmode=3
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Soubhik,<br>
<br>
The eref value you are showing is a relaxed one taken from the the CI expansion. Therefore, it is not the same as the mcscf energies you listed. You should be able to see the mcscf values in the first iteration if you used ivmode=3 or 8. The eref value is only
used for the Davidson corrections. For more explanation see<!--[if gte mso 9]><xml>
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Chem. Rev. 112 (2012) 108-181.<br>
<br>
Best regards, Hans<br>
<br>
On 6/13/2022 2:20 PM, Mondal, Soubhik via Columbus wrote:
<blockquote type="cite"><!-- BaNnErBlUrFlE-BoDy-start --><!-- Preheader Text : BEGIN -->
<div style="display:none
!important;display:none;visibility:hidden;mso-hide:all;font-size:1px;color:#ffffff;line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden;">
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
</div>
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<div style="font-family: Calibri, Arial, Helvetica,
sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Hello all,</div>
<div style="font-family: Calibri, Arial, Helvetica,
sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica,
sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<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>
<div class="x_elementToProof" style="margin:0px;font-size:12pt;color:rgb(0, 0, 0)
!important;background-color:rgb(255, 255, 255)">
<br>
</div>
<div class="x_elementToProof" style="margin:0px;font-size:12pt;color:rgb(0, 0, 0)
!important;background-color:rgb(255, 255, 255)">
<b><i>mcscfsm</i></b>:</div>
<div class="x_elementToProof" style="margin:0px;font-size:12pt;color:rgb(0, 0, 0)
!important;background-color:rgb(255, 255, 255)">
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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:part1.3DB783C1.55375914@lboro.ac.uk"><br>
</div>
<div class="x_elementToProof" style="margin:0px;font-size:12pt;color:rgb(0, 0, 0)
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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:part2.0D826710.AAC28E55@lboro.ac.uk"><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" moz-do-not-send="true">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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