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<p class="MsoNormal">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></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">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></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Any insight would be welcome.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Tim<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB">________________<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB">Prof. T. G. Wright,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB">School of Chemistry,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB">University of Nottingham,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB">University Park,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB">NG9 3DN<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB">UK<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB">Phone: +44 115 8467076<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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