<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr">Dear all, </div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr"><br></div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr">when running geometry optimization in excited state at mrci level with the following input : </div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr">-----------------------------</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr"></div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> symmetry, nosym</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> angstrom</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> geomtyp=xyz</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> geometry={</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> H -0.823239 1.844549 0.000000</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> O 0.066785 1.489847 0.000000</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> H -0.055517 0.532326 0.000000</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> O -0.062278 -1.416162 0.000000</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> H 0.403606 -1.773278 0.759239</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> H 0.403606 -1.773278 -0.759239</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style="">}</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> basis=aug-cc-pVTZ</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> {hf;orbital,ignore_error=1;wf,20,1;} </div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""><br></div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> {multi;orbital,ignore_error=1;occ,14;closed,6;frozen,6;wf,20,sym=1;state,12;pspace,2.0;ORBITAL,2140.2;}</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""><br></div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> {mrci;orbital,ignore_error=1;occ,14;closed,6;core,6;wf,20,sym=1;state,2;pspace,2.0;ORBITAL,2140.2;}</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""><br></div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> e1=energy(1)</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> e2=energy(2)</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> optg,variable=e2</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""><br></div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style="">-----------------------------</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style="">I then face this error : </div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style="">-----------------------------</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""></div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> Quadratic Steepest Descent - Minimum Search</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> ? Error</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> ? Error in assigning eigenvector</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> ? The problem occurs in dis1</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""> GLOBAL ERROR fehler on processor 0</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style="">-----------------------------</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""><br></div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style="">Any idea how to overcome it.</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""><br></div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style="">Bests</div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style="">Martin </div><div></div><div class="" style="" id="yui_3_16_0_1_1423439899393_2847"><br class="" style=""></div><div></div><div id="yui_3_16_0_1_1423439899393_2700" dir="ltr" class="" style=""><br class="" style=""></div></div></body></html>