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<p>Hello, </p>
<div class="moz-forward-container">
<p>I'm trying to compute potential energies for N2He+ in a linear
geometry. The computation is ok, when I'm trying to compute them
for a few distances N-H (1,2,3,4,5 Angstrom),</p>
<p>but when I try to compute it in more detail (1,1.1,1.2,1.3,...
Angstrom), then Molpro crashes after several computations. I
suppose it happens, because Molpro uses previous results as</p>
<p>a starting estimate. <br>
</p>
<p>So, is it possible to get rid of this behavior and solve the
problem like this?</p>
<p><br>
</p>
<p>The error itself is <br>
</p>
<p> EXCESSIVE GRADIENT IN CI</p>
<p><br>
</p>
<p>The complete output file can be seen on the following link (too
large to be attached). N-H distance is described by the variable
HeR.</p>
<p><br>
</p>
<p>Output file link: <a class="moz-txt-link-freetext" href="https://uloz.to/!4iN7rbC1n0bP/n2he-linear-out">https://uloz.to/!4iN7rbC1n0bP/n2he-linear-out</a><br>
</p>
<p><br>
</p>
<p>Thank you very much.</p>
<p>Best regards,</p>
<p>Martin Beseda<br>
</p>
<p><br>
</p>
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