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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">To clarify, I did use the comma as per Jacek’s examples below. That is not that problem.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">The active space is correct – I can see this from the fact that convergence to the correct states occurs judged by both the energy and natural orbitals.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">To reiterate, without lquant, convergence occurs to the correct states, but with the corresponding lquant added, convergence does not occur (or even start in
one example).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Thanks.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> Jacek Antoni Klos [mailto:jklos@umd.edu]
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<b>Sent:</b> 16 October 2015 13:26<br>
<b>To:</b> Timothy Wright<br>
<b>Cc:</b> Molpro-user@molpro.net list<br>
<b>Subject:</b> Re: [molpro-user] LQuant - general enquiry<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Dear Tim, <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I assume from your email that you've used that keyword verbatim as you write, lquant=0. I use the lquant option with slightly different syntax, for example like this: <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:8.5pt;font-family:"Menlo","serif"">{multi;wf,9,1,1;state,3;lquant,0,2,0;wf,9,2,1;state,2;lquant,1,1;wf,9,3,1;state,2;lquant,1,1;wf,9,4,1;state,2;lquant,0,2;wf,9,2,3;lquant,1;wf,9,3,3;lquant,1;wf,9,4,3;lquant,0;maxit,40;expec2,lzz;}<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:8.5pt;font-family:"Menlo","serif""><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:8.5pt;font-family:"Menlo","serif"">Please try to use lquant with a comma and then the list of demanded projection quantum numbers for each state in given symmetry. If you used similar syntax as me, then maybe your
active space is wrong, or try to start from some other rhf guess?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:8.5pt;font-family:"Menlo","serif""><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:8.5pt;font-family:"Menlo","serif"">Hope that helps<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:8.5pt;font-family:"Menlo","serif"">Jacek <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:8.5pt;font-family:"Menlo","serif""><o:p> </o:p></span></p>
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<p class="MsoNormal">On Oct 16, 2015, at 5:32 AM, Timothy Wright <<a href="mailto:Tim.Wright@nottingham.ac.uk">Tim.Wright@nottingham.ac.uk</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">I would be interested to hear if anyone has any hints to using the LQUANT option in multi. Since the absence of LQUANT gave sigma states only, I wanted to force convergence
to the DELTA states also; however, this immediately resulted in failure. After many attempts, I eventually tried running a closed-shell calculation with and without LQUANT; with LQUANT =0 there was an immediate failure “WARNING: exit with wrong ci vector!!”,
while its absence led to success. Are there particular demands in using LQUANT that I should be aware of?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif""> <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">Incidentally, when using an example on BH trawled from the web, this ran successfully giving the expected sigma and delta states.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif""> <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">Any insight would be welcome.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif""> <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">Tim<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif""> <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">________________<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">Prof. T. G. Wright,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">School of Chemistry,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">University of Nottingham,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">University Park,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">NG9 3DN<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">UK<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">Phone: +44 115 8467076<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif""> <o:p></o:p></span></p>
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<pre style="orphans: auto;text-align:start;widows: auto;-webkit-text-stroke-width: 0px;word-spacing:0px"><span style="font-size:9.0pt"><o:p> </o:p></span></pre>
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