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<p class="MsoNormal"><span lang="EN-US">Hi all,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">is there a general strategy how to avoid convergence problems in a MCSCF geometry optimization? While doing a scan (with rather small geometry changes between the steps) I see after several successful optimization runs
the following program termination…<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><b><i>BFGS update of hessian<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>Geometry optimization using default procedure for command MULTI<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>Inactive variables: OX HRK TW11 ACO REQ NUL<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i> CXO<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>Active variables: HCO HC1 HCH1 HC2 HCH2<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>Geometry written to block 1 of record 700<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>Making model hessian for Z-matrix coordinates<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>Quadratic Steepest Descent - Minimum Search<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>Optimization point 1<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i><o:p> </o:p></i></b></p>
<p class="MsoNormal"><b><i>Variable Last Current Next Gradient Hessian<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i><o:p> </o:p></i></b></p>
<p class="MsoNormal"><b><i>E(MULTI001) / Hartree 0.00000000 -114.61632254 0.00000000<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>HCO / DEGREE 0.00000000 218.24848639 219.99920570 -0.00011188 0.00005270<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>HC1 / ANGSTROM 0.00000000 1.09944819 1.08058056 0.03145839 1.66732133<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>HCH1 / DEGREE 0.00000000 98.00807296 99.06812000 -0.00004758 0.00006127<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>HC2 / ANGSTROM 0.00000000 1.17378547 1.17231681 0.00438589 2.73744328<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>HCH2 / DEGREE 0.00000000 36.69990284 38.48723128 -0.00041947 0.00020013<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>Convergence: 0.00000000 (line search) 0.05939719 0.03014397 (total)<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>? Error<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>? No convergence<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>? The problem occurs in Multi<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i><o:p> </o:p></i></b></p>
<p class="MsoNormal"><b><i>ERROR EXIT<o:p></o:p></i></b></p>
<p class="MsoNormal"><b><i>CURRENT STACK: MAIN<o:p></o:p></i></b></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Kindly<o:p></o:p></p>
<p class="MsoNormal">Jan <o:p></o:p></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>
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