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Hi Felix, Yes, that works without any error! I did suspect that this was some linear dependency problem but did not know which keyword to tweak. Thank you very much. Best, Soubhik From: Felix Plasser <F.Plasser@lboro.ac.uk>
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<div dir="auto">Hi Felix,</div>
<div dir="auto"><br>
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<div dir="auto">Yes, that works without any error!</div>
<div dir="auto">I did suspect that this was some linear dependency problem but did not know which keyword to tweak.</div>
<div dir="auto">Thank you very much.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Best,</div>
<div dir="auto">Soubhik</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Felix Plasser <F.Plasser@lboro.ac.uk><br>
<b>Sent:</b> Wednesday, May 4, 2022 10:59:07 AM<br>
<b>To:</b> columbus@lists.osc.edu <columbus@lists.osc.edu><br>
<b>Cc:</b> Mondal, Soubhik <soubhikm@bu.edu><br>
<b>Subject:</b> Re: [Columbus] Orbitals not being orthonormal error in tran.x</font>
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<div class="x_moz-cite-prefix">Hi Soubhik, this looks just like a minor numerical problem. Maybe because of some approximate linear dependencies of the AOs.</div>
<div class="x_moz-cite-prefix"><br>
</div>
<div class="x_moz-cite-prefix">This runs for me if I slightly increase the thresholds in tranin and cisrtin.</div>
<div class="x_moz-cite-prefix"><br>
</div>
<div class="x_moz-cite-prefix">tranin:</div>
<div class="x_moz-cite-prefix"><br>
</div>
<div class="x_moz-cite-prefix"> &input<br>
thresh=1.e-11<br>
&end<br>
</div>
<div class="x_moz-cite-prefix"><br>
</div>
<div class="x_moz-cite-prefix">cisrtin:</div>
<div class="x_moz-cite-prefix"><br>
</div>
<div class="x_moz-cite-prefix"> &input<br>
maxbl3=60000<br>
maxbl4=60000<br>
thresh=1.e-11<br>
&end<br>
<br>
</div>
<div class="x_moz-cite-prefix">Alternatively, you could set ortopt=1 in tranin to simply skip the orthonormality check.</div>
<div class="x_moz-cite-prefix"><br>
</div>
<div class="x_moz-cite-prefix">For more info:<br>
</div>
<div class="x_moz-cite-prefix"><a class="x_moz-txt-link-freetext" href="https://urldefense.com/v3/__https://www.univie.ac.at/columbus/docs_COL70/fulldoc/cisrt.txt__;!!KGKeukY!w6TdRnyteggvfkrfjvTKO5_BNPK8qpJ3r2z7ANxGZzWtFLModFQceJeS72HlCT0HdcwOn0Mb5Ee7ayRApdhBXA$">https://www.univie.ac.at/columbus/docs_COL70/fulldoc/cisrt.txt</a><br>
</div>
<div class="x_moz-cite-prefix"><a class="x_moz-txt-link-freetext" href="https://urldefense.com/v3/__https://www.univie.ac.at/columbus/docs_COL70/fulldoc/tran.txt__;!!KGKeukY!w6TdRnyteggvfkrfjvTKO5_BNPK8qpJ3r2z7ANxGZzWtFLModFQceJeS72HlCT0HdcwOn0Mb5Ee7aySYCP6ymg$">https://www.univie.ac.at/columbus/docs_COL70/fulldoc/tran.txt</a></div>
<div class="x_moz-cite-prefix"><br>
</div>
<div class="x_moz-cite-prefix">-Felix<br>
</div>
<div class="x_moz-cite-prefix"><br>
</div>
<div class="x_moz-cite-prefix">On 04/05/2022 10:23, Felix Plasser via Columbus wrote:<br>
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Hi, this would happen if the MO-coefficients and the AO integrals are not consistent. Did you run an MCSCF calculation first? Cheers -Felix On 04/05/2022 06:51, Mondal, Soubhik via Columbus wrote: ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž
ž ž ž ž ž ž ž ž ž ž ž ž </div>
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<p>Hi, this would happen if the MO-coefficients and the AO integrals are not consistent. Did you run an MCSCF calculation first?</p>
<p><br>
</p>
<p>Cheers<br>
</p>
<p>-Felix<br>
</p>
<p><br>
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<div class="x_moz-cite-prefix">On 04/05/2022 06:51, Mondal, Soubhik via Columbus wrote:<br>
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Hello everyone, Hope everything is going well. I am trying to run a simple MRCI-SD calculation with a modified basis. I am facing the following orthonormality of orbitals problem in tran.x run. (from ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž ž
ž ž ž ž ž ž ž ž ž ž </div>
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Hello everyone,</div>
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<br>
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Hope everything is going well.</div>
<div class="x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I am trying to run a simple MRCI-SD calculation with a modified basis. I am facing the following orthonormality of orbitals problem in
<i>tran.x</i> run.</div>
<div class="x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
(from <i>runc.error</i> file and <i>WORK/tranls</i> file)</div>
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<br>
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<i><b>chkmo: some of the orbitals are not orthonormal. nerr= 3</b></i>
<div><i><b> bummer (fatal):chkmo: ortopt=0, nerr=3</b></i></div>
<div><i><b><br>
</b></i></div>
<div><span style="background-color:rgb(255,255,255); display:inline!important">I have used this basis set in other packages (OpenMolcas) to perform CASPT2 type calculation and it runs fine. I am not sure what I am missing here (conceptually or technically)
or is there anything special that needs to be done?</span></div>
<div><span style="background-color:rgb(255,255,255); display:inline!important"><br>
</span></div>
<div>
<div>Calculation files alongside modified basis sets files (<i>X.bas, N.bas</i>) attached in Drive: (<a href="https://urldefense.com/v3/__https://drive.google.com/file/d/1NN9lBr37IzxdovdmnbEC6tBALENHXPTk/view?usp=sharing__;!!KGKeukY!2G2uTGJkesZ-c0AgangvPlCkFFWB0mMbM1l7cZtIuyFI1VFgJ_QJAwT_rmeqE-b8MXmrMJk8NP3K9F4VLZEWuQ$" id="LPlnk259650">https://drive.google.com/file/d/1NN9lBr37IzxdovdmnbEC6tBALENHXPTk/view?usp=sharing</a>)</div>
</div>
<div><br>
</div>
<div><span style="background-color:rgb(255,255,255); display:inline!important">Please let me know. Thanks,
<div>Soubhik</div>
</span></div>
<div><br>
</div>
<br>
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