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Hi,
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<div class="">this happens from time to time and it seems the only solution is to give multi a different initial guess, perhaps in your case from a different bond length just</div>
<div class="">to get things going. I note that with a bond length of 2.0 Å it converges fine. </div>
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<div class="">regards,</div>
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<div class="">-Kirk</div>
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<div class="">On Jun 20, 2017, at 6:24 AM, lsong <<a href="mailto:lsong@yangtzeu.edu.cn" class="">lsong@yangtzeu.edu.cn</a>> wrote:</div>
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Hello,</div>
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<span style="font-family: 微软雅黑; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: 12pt;" class="">I
am trying to perform a MRCI+Q/ACVTZ-DK energy scan calculation for a neutral diatom system MgS with the following input:
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<div style="font-size: 12pt;" class="">geometry={Angstrom; Mg; S,1,r(i)}</div>
<div style="font-size: 12pt;" class="">basis=aug-cc-pcvQz-dk</div>
<div style="font-size: 12pt;" class="">dkroll=1</div>
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<div style="font-size: 12pt;" class="">{hf;wf,28,1,0}</div>
<div style="font-size: 12pt;" class="">{multi;frozen,2,0,0,0;occ,9,3,3,0;wf,28,1,0;state,1; }</div>
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<div style="font-size: 12pt;" class="">{mrci;core,2,0,0,0;occ,9,3,3,0;wf,28,1,0;state,1;}</div>
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<div style="font-size: 12pt;" class=""> </div>
<div style="font-size: 12pt;" class="">but the calculation stops in MULTI with the error message of</div>
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<div style="font-size: 12pt;" class="">? Error</div>
<div style="font-size: 12pt;" class="">? MXDEL</div>
<div style="font-size: 12pt;" class="">? The problem occurs in AUGI</div>
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<div style="font-size: 12pt;" class=""> </div>
<div style="font-size: 12pt;" class="">I'm using the version of 2015.1.20.</div>
I was wondering if anyone has seen this and what's a possible solution.
<div style="font-size: 12pt;" class="">Many thanks!</div>
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<div style="font-size: 12pt;" class="">Best regards,</div>
<div class=""><span style="font-size: 12pt;" class="">S. Li</span></div>
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