<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">
Dear Rameswar,
<div><br>
</div>
<div>In the past I've switched from the default determinant-driven algorithm to CSFs and this sometimes helps with this. Add the directive "config" before the first wf directive.</div>
<div><br>
</div>
<div>best,</div>
<div><br>
</div>
<div>-Kirk</div>
<div><br>
</div>
<div><br>
<div>
<div>On Jun 28, 2014, at 7:44 AM, Rameswar Bhattacharjee <<a href="mailto:rameswarb22@gmail.com">rameswarb22@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div dir="ltr">
<div>
<div>Hi all molpro users,<br>
</div>
Does anybody has any idea how to solve this problem in multi calculation. I am quite sure that, some of you might have faced this type of error and resolved also.<br>
<br>
</div>
Error in the output is..<br>
<div>--------------------------------------------------------------<br>
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<br>
<br>
1 169 57 0 -88.97687461 -94.17075526 -5.19388065 4.38368733 0.00654051 0.30742794 0.11D+01 61.52<br>
2 201 64 0 -94.15517378 -94.17111133 -0.01593755 0.13303786 0.00120954 0.01155169 0.14D+01 131.09<br>
3 201 71 0 -94.17210229 -94.17282577 -0.00072348 0.01002165 0.00074114 0.00271644 0.55D+00 201.40<br>
4 201 66 0 -94.17333916 -94.17356812 -0.00022895 0.00235550 0.00071483 0.00138512 0.47D+00 266.28<br>
*** WARNING *** <S**2> = 0.000000000 0.000000000 2.000000000 0.000000000 0.000000000<br>
*** WARNING *** <S**2> = 0.000000000 0.000000000 0.000000000 0.000000000<br>
ANNIHILATE S = 1.0 COMPONENT<br>
**** SINGULARITY IN SCHMIDT ORTHOGONALISER<br>
ISTATE = 9<br>
-------------------------------------------------------------------------------<br clear="all">
<div>
<div><br>
</div>
<div>Any suggestion will be highly appreciated.<br>
<br>
</div>
<div>Thanks<br>
</div>
<div>Rameswar<br>
</div>
<div>-- <br>
<div dir="ltr">
<div><font face="times new roman, new york, times, serif" size="4">---------------------------------------------------------------------------------------------</font><b><font face="times new roman, new york, times, serif" size="4"><br>
"The man who makes no mistakes does not usually make anything."</font></b></div>
<div><b><font face="times new
roman, new york, times, serif" size="4"> Edward John Phelps (1822-1900)</font></b></div>
<div><font face="times new roman, new
york, times, serif" size="4">---------------------------------------------------------------------------------------------<br>
<br>
Rameswar Bhattacharjee<br>
Junior Research Fellow<br>
Dept. of Spectroscopy<br>
Indian Association for the Cultivation of Science<br>
Jadavpur, Kolkata-32<br>
<br>
</font></div>
</div>
</div>
</div>
</div>
</div>
_______________________________________________<br>
Molpro-user mailing list<br>
<a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>
http://www.molpro.net/mailman/listinfo/molpro-user</blockquote>
</div>
<br>
</div>
</body>
</html>