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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi,
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<div>I'm attempting an optimization on a singlet diradical by averaging four states within MULTI. However, I'm getting an error that I don't know how to address. My multi command group and optimization are:</div>
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<p class="p1">{multi;</p>
<p class="p1">occ,22;closed,19;</p>
<p class="p1">wf,42,1,0;state,4;</p>
<p class="p1">save,grad=-1;}</p>
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<p class="p1">{optg;}</p>
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<p class="p1">The error statement occurs in the optimization step. Here is the output:</p>
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<p class="p1">PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner</p>
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<p class="p1"> BFGS update of hessian</p>
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<p class="p1"> *** Long output written to logfile /home/ghoffman/walkingN/bicyclo/molpro/bicycMCSCF4opt.log ***</p>
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<p class="p1"> Geometry optimization using default procedure for command MULTI</p>
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<p class="p1"> Geometry written to block 1 of record 700</p>
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<p class="p1"> RECORD SPECIFICATION MISSING ON MCSCF CARD</p>
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<p class="p1"></p>
<p class="p1"> GLOBAL ERROR fehler on processor 0</p>
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<div>What kind of record must be specified in MULTI?</div>
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<div>Thank you.</div>
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<div>Gerry Hoffman</div>
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<p>Gerald J. Hoffman, Ph. D.</p>
<p>Associate Professor of Chemistry</p>
<p>Edinboro University of Pennsylvania</p>
<p>230 Scotland Road</p>
<p>Edinboro, PA 16444</p>
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<p>814-732-2813</p>
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<p><a href="mailto:ghoffman@edinboro.edu">ghoffman@edinboro.edu</a></p>
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