<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none"><!-- p { margin-top: 0px; margin-bottom: 0px; }--></style>
</head>
<body dir="ltr" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>Dear Molpro Users,<br>
</p>
<p><br>
</p>
<p>I running into a problem with Full CI. Sometimes the program would run without any problem and at some other time the program would not run using the exact the same coding. When the program does not run, it would show the following output and stop there
forever until I kill the job. <br>
</p>
<p><br>
</p>
<div> **********************************************************************************************************************************</div>
<div> LABEL *</div>
<div> Linux-2.6.32-642.11.1.el6.x86_64/css-014(x86_64) 64 bit serial version DATE: 24-Jul-17 TIME: 10:17:01</div>
<div> **********************************************************************************************************************************</div>
<div><br>
</div>
<div> SHA1: c51528690e241e4bfddaa1efad45229768b24895</div>
<div> ****************<br>
</div>
<p><br>
</p>
<p>The system I am running is 3 Hydrogens. I had found a topic in the forum (http://www.molpro.net/pipermail/molpro-user/2005-August/001509.html) that might be related to this problem. I am using Molpro 2012.1, and I am wondering has this bug been corrected?
If so, what could be the cause of the job not running properly? </p>
<p><br>
Thanks in advance,</p>
<p>Hua-Kuang</p>
<p><br>
<br>
</p>
<div>***</div>
<div>memory,15000,m</div>
<div>geometry={h;</div>
<div> h2, h, r(i);</div>
<div> h3, h, r(i), h2, 60}</div>
<div><br>
</div>
<div>x=[0.97,0.96] bohr<br>
</div>
<div>
<div>i=0</div>
<div>do ir=1,#x</div>
<div>i=i+1</div>
<div>r(i)=x(ir)</div>
<div><br>
</div>
<div>gthresh, energy=1.d-12, twoint=1.d-12, zero=1.d-14, coeff=1.d-5</div>
<div>accu[racy]=10</div>
<div>basis = aug-cc-pV5Z</div>
<div>
<div>{casscf;wf,3,1,1}</div>
<div>ecasscf(i)=energy</div>
<div>{fci;wf,3,1,1;state,2}</div>
<div>e1fci(i)=energy(1)</div>
<div>e2fci(i)=energy(2)</div>
<div>enddo</div>
<div>table,r,ecasscf,e1fci,e2fci</div>
<div>head, r,E_CASSCF,E1_FCI,E2_FCI</div>
<div>title,energy for aug-cc-pV5Z</div>
<div>---<br>
</div>
<br>
<br>
</div>
<br>
</div>
<p><br>
</p>
</body>
</html>