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Hi, if you send me the input files, then I can take a look at it.<br>
<br>
-Felix<br>
<br>
<div class="moz-cite-prefix">On 12/16/2015 04:03 AM,
<a class="moz-txt-link-abbreviated" href="mailto:guanyafu@dicp.ac.cn">guanyafu@dicp.ac.cn</a> wrote:<br>
</div>
<blockquote cite="mid:201512161103186025373@dicp.ac.cn" type="cite">
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<div>Hello Everyone,</div>
<div><br>
</div>
<div>I am trying to calculate the non-adiabatic couplings of three
2A'' states of HO2 system.</div>
<div><br>
</div>
<div>The MCSCF and MRCI converged and the gradients of each states
were computed successfully. But when calculating the couplings,
an error occured.</div>
<div><br>
</div>
<div>=== runls ===</div>
<div>---- Computing 3 couplings ----</div>
<div><br>
</div>
<div><br>
</div>
<div> -------- NAD. COUPLING for DRT:1 STATE:1 AND DRT:1 STATE:2
--------</div>
<div>opening file =ciudgls</div>
<div>opening file =ciudgls</div>
<div>extracted: energy1= -148.2827752215 energy2=-148.1006227547
deltae=-0.182152466800005</div>
<div>starting cigrd.x -m 2700 at Fri Dec 11 02:02:46 CST 2015</div>
<div><br>
</div>
<div> -------------------- cigrd.x ------------------------</div>
<div> Total energy (ciudg) : -0.000000000033</div>
<div> Effective energy : -0.000000006980</div>
<div> Delta E : 0.000000006947</div>
<div> ---------------------------------------------------</div>
<div> starting tran.x -m 2700 at Fri Dec 11 02:02:47 CST 2015</div>
<div><br>
</div>
<div> -------------------- tran.x ------------------------</div>
<div> ---------------------------------------------------</div>
<div> starting dalton.x -m 2700 > abacusls at Fri Dec 11
02:02:47 CST 2015</div>
<div><br>
</div>
<div> -------------------- dalton.x ------------------------</div>
<div> Nuclear repulsion energy: 38.4681830809</div>
<div><br>
</div>
<div> Irred. repr. : A ' A "</div>
<div> # orbitals : 39 16</div>
<div> ---------------------------------------------------</div>
<div><br>
</div>
<div> Calculating the Dx(r,s) term of D[CSF] nonadiabatic coupling
term.</div>
<div>starting tran.x -m 2700 at Fri Dec 11 02:02:47 CST 2015</div>
<div><br>
</div>
<div> *** Error occured! ***</div>
<div><br>
</div>
<div> allocate: status= 0</div>
<div>end of cigrd</div>
<div> prnopt= 0</div>
<div>end of tran</div>
<div> SKIPPING TWOEXP ....</div>
<div> IGNORING BNDCHK</div>
<div>*** End of DALTON calculation ***</div>
<div> prnopt= 0</div>
<div> bummer (fatal): tran1e: from sifr1x, ierr=-3</div>
<div>bummer</div>
<div><br>
</div>
<div><br>
</div>
<div>How can I solve this problem?</div>
<div><br>
</div>
<div>Thanks!</div>
<div><br>
</div>
<div>Yafu Guan</div>
<br>
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<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/404
1090 Wien
<a class="moz-txt-link-abbreviated" href="mailto:felix.plasser@univie.ac.at">felix.plasser@univie.ac.at</a>
<a class="moz-txt-link-freetext" href="http://homepage.univie.ac.at/felix.plasser/">http://homepage.univie.ac.at/felix.plasser/</a>
Tel.: +43-1-4277-52757</pre>
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