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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">I am attempting to optimize the geometry of the first 1B3u state of pyridine using casscf. After performing hf on the initial geometry, the specifics for the multi step (excluding
active space information) are:
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<div>wf,42,2,0;state,3;</div>
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CPMCSCF,GRAD,STATE=1.2</p>
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{rs2;noexc;wf,42,2,0}</p>
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{optg;}</p>
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<div>multi runs successfully, but rs2 returns the error:</div>
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ILLEGAL STATE 1.1 SPECIFIED ON CPMCSCF CARD</p>
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GLOBAL ERROR fehler on processor 0</p>
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<div>This seems to contradict what I put on the CPMSCF card (STATE=1.2).</div>
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<div>What am I doing wrong?</div>
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<div>Thanks.</div>
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<div>Gerry</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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