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<p class="MsoNormal"><span lang="EN-US">Hi, <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I posted this already once. I would like to do geometry optimization of an excited state at MCSCF level. Though the MCSCF converges smoothly, I never got the CP-MCSCF calculation straight (see below). Is there any trick?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Kindly <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Jan<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">________________________
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">RNDr. Jan H R U S A K, CSc.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">Academy of Sciences of the Czech Republic
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">Narodni 3, 117 20 Prague 1, Czech Republic
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">tel. +420 221 403 267,
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">Institute +420 266 053 436<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">fax +420 221 403 476,
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS">mobil +420 724 073 180
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT" style="mso-fareast-language:CS"><a href="mailto:hrusak@kav.cas.cz"><span style="color:blue">hrusak@kav.cas.cz</span></a>
<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">--------------------------------------------------------------<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="font-family:SimHei">ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:SimHei"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:SimHei">Not enough P space configurations found with threshold 0.40 for 19 states.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:SimHei">icnp=14 threshold increased to 0.90<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:SimHei"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:SimHei"> 1 58 29 0 -114.46874748 -114.47296623 -0.00421876 0.10900639 0.00000628 0.00012644 0.19D+00 843.79<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:SimHei"> 2 18 26 0 -114.47291093 -114.47291358 -0.00000266 0.00389089 0.00000001 0.00000075 0.12D-02 1669.03<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:SimHei"> 3 23 8 0 -114.47291359 -114.47291359 0.00000000 0.00000125 0.00000000 0.00000007 0.62D-06 1933.09<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:SimHei"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:SimHei">** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.17D-08<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:SimHei"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:SimHei">Solving MCSCF z-vector equations for state 15.1, requested accuracy= 0.10D-06<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:SimHei"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-family:SimHei">NO CONVERGENCE OF CP-MCSCF AFTER900 ITEATIONS AND 9 RESTARTS; FINAL ACTEST= 0.24D-02<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-family:SimHei"><o:p> </o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-family:SimHei">ERROR EXIT<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-family:SimHei">CURRENT STACK: MAIN<o:p></o:p></span></b></p>
<p class="MsoNormal"><span style="font-family:SimHei">
</span><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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