<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear all,<br>I am doing MRCI calculations on Boron cluster,I am unable to rationalise some of the results obtained.The following geometry has 'cs' geometry and I am doing MRCI calculations using cas space (7,8).I am calculating four excited states,they having the following symmetry representations.First,second and third excited states have A' symmetry and fourth excited state has A'' symmetry.<br>The following is the in put for the calculation<br><br>  !Distortion along normal mode N   3 by + 0.500 Q<br> ***,coupling constants<br> memory,450,m<br> basis = aug-cc-pvtz<br> geomtyp = xyz<br> geometry = {5,<br> cartecian<br>  b       0.000000       0.006073       0.687943<br>  b      
 0.000000       1.619913       0.526295<br>  b       0.000000       0.781043      -0.848550<br>  b       0.000000      -0.811863      -0.880738<br>  b       0.000000      -1.595165       0.515051<br> end}<br> rhf;occ,12,1;wf,25,1,1;save,2130.3;<br> multi;occ,14,3;closed,9,0;start,2130.3;wf,25,1,1;state,3;<br> mrci;occ,14,3;closed,9,0;wf,25,1,1;state,3;<br> multi;occ,14,3;closed,9,0;start,2130.3;wf,25,2,1;<br> mrci;occ,14,3;closed,9,0;wf,25,2,1;<br> exit;<br><br>The excitation energies I am getting are<br>First state energy           -123.58067875<br>Second state energy
       -123.53628523<br>Third state energy          -123.50008016<br> Fourth state energy       -123.51070020 <br><br>The third state energy should be higher than the fourth state energy (forget about the negative charge).But I am not getting that.The fourth state energy should be around -123.47 .I don't know where I am doing mistake.Can any one help me in fixing the problem.Please excuse me if I am doing any fundamental mistake.<br><br>                 Thank you,                              <br><div style="text-align: left;"><div style="text-align: right;"><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);"><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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