<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Molpro users,<br>          I am doing MRCI single point calculation with a cas space(7,8).Some times even though either RHF or CASSCF  is not converging ,MRCI program continuing to proceed.Do I have to make RHF & CASSCF to converge to get good results from MRCI.<br><br>Here I am giving one input<br>  ***,coupling constants<br> memory,450,m<br> basis = <span>aug</span>-cc-pvdz<br> geomtyp = xyz<br> geometry = {7,<br>  test calculation<br>  b        0.001537    0.984582    0.000000<br>  b       -0.009108   -0.789382    0.840476<br>  b       -0.009108   -0.789382   -0.840476<br>
b        0.004170    0.812847    1.607790<br>  b        0.004170    0.812847   -1.607790<br>  b        0.004170   -0.515756    2.400160<br>  b        0.004170   -0.515756   -2.400160<br> end}<br> rhf;occ,10,8;open,1.2;wf,35,2,1;<br> multi;occ,13,9;closed,8,6;wf,35,2,1;state,2;wf,35,1,1;state,2;<br> mrci;occ,13,9;closed,8,6;wf,35,2,1;state,2;<br> mrci;occ,13,9;closed,8,6;wf,35,1,1;state,2;<br><br>In this Rhf is not converging.In some other geometries Casscf is not converging.<br><br>           One more question.To get the excited states do I need to stop the double excitations by using 'nopair'
option.<br>              Thank you,           <br>                                        <span style="font-style: italic;">                                                                <span style="color: rgb(255, 0, 0);"> </span><span style="font-family: times new roman,new york,times,serif; color: rgb(255, 0, 0);">S.Rajagopala Reddy</span></span><br style="font-style: italic; font-family: times new roman,new york,times,serif;
color: rgb(255, 0, 0);"><div style="text-align: left;"><div style="text-align: right;"><span style="font-style: italic; font-family: times new roman,new york,times,serif; color: rgb(255, 0, 0);">                                                                                      Prof.Mahapatra lab</span><br style="font-style: italic; font-family: times new roman,new york,times,serif; color: rgb(255, 0, 0);"><span style="font-style: italic; font-family: times new roman,new york,times,serif; color: rgb(255, 0,
0);">                                                                                      School of Chemistry</span><br style="font-style: italic; font-family: times new roman,new york,times,serif; color: rgb(255, 0, 0);"><span style="font-style: italic;"><span style="font-family: times new roman,new york,times,serif; color: rgb(255, 0,
0);">                                                                                  University of Hyderabad</span></span><br></div><span style="font-style: italic;"></span></div></td></tr></table><br>
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