<p>Dear CP2K Community,</p>
<p>I have successfully performed BOMD calculations using xTB for the paraxylene–trimethylamine (TMA) complex. However, when I attempt to run similar calculations for the hexafluorobenzene–TMA complex using the same input structure and parameters, I encounter the following error:</p>
<p><strong>"Cholesky Decomposition Failed"</strong></p>
<p>To resolve this, I have already attempted the following without success:</p>
<ul>
<li>
<p>Used the HALOGEN_CORRECTION keyword.</p>
</li>
<li>
<p>Increased the MAX_SCF value significantly.</p>
</li>
</ul>
<p>Despite these efforts, the issue persists. I am attaching the input file for your reference. I would be grateful for any suggestions or guidance you can offer to help resolve this error.</p>
<p>Thank you for your time and consideration.</p>
<p>Sincerely,<br />
Bhawana</p>

<p></p>

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