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Sorry, don't have a "fix" for this one. Perhaps you could post your input?
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<div>best,</div>
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<div>-Kirk</div>
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<div>On Jun 29, 2014, at 10:02 AM, Rameswar Bhattacharjee <<a href="mailto:rameswarb22@gmail.com">rameswarb22@gmail.com</a>> wrote:</div>
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<div>Thanks Krik, for you reply.<br>
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<div>Now I am getting an error like that.<br>
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** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.90D-06<br>
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SOLVING CP-MCSCF NACM: 7.1 - 1.1<br>
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NO CONVERGENCE OF CP-MCSCF AFTER900 ITEATIONS AND 9 RESTARTS; FINAL ACTEST= 0.70D-01<br>
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How can I get my job converged?Any suggestion would be highly appreciated.Thanks a lot for your suggestion.<br>
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<div>Thanks<br>
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<div>Rameswar<br>
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<div class="gmail_quote">On Sun, Jun 29, 2014 at 2:25 AM, Peterson, Kirk <span dir="ltr">
<<a href="mailto:kipeters@wsu.edu" target="_blank">kipeters@wsu.edu</a>></span> wrote:<br>
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<div style="word-wrap:break-word">Dear Rameswar,
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<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>
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<div>best,</div>
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<div>-Kirk</div>
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<div>On Jun 28, 2014, at 7:44 AM, Rameswar Bhattacharjee <<a href="mailto:rameswarb22@gmail.com" target="_blank">rameswarb22@gmail.com</a>> wrote:</div>
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<div>Hi all molpro users,<br>
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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>
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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">
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<div>Any suggestion will be highly appreciated.<br>
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<div>Thanks<br>
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<div>Rameswar<br>
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<div>-- <br>
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<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>
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-- <br>
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<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>
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