<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><div id="yiv2128240178"><table style="width: 527px; height: 621px;" id="yiv2128240178bodyDrftID" class="yiv2128240178" border="0" cellpadding="0" cellspacing="0"><tbody><tr><td id="yiv2128240178drftMsgContent" style="font-style: inherit; font-variant: inherit; font-weight: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit; font-family: arial; font-size: 10pt;">Dear Molpro developers and users,<br><br>I am trying to calculate the a degenerate state X2E of ch3f molecule which belongs to c3v point group . Since Molpro deals with only abelian point group, I must resort to a lower abelian point group which is Cs point group. The E irreducible representations in C3v correlates with a' + a" irreps. But the calculated two states are not coming as degenerate. Even when I used additional references also, but I did not succeed in getting them
 same. Here with I am giving the input for the calculation.<br><br>***,ionization potential<br>memory,100,m<br>basis={h=dz,c=cc-pvtz,f=aug-cc-pvtz}<br>geomtyp=xyz<br>geometry={5<br>equilibrium geometry<br>c     0.000000    0.000000   -0.636134<br>h     0.000000    1.029894   -0.984650<br>h    -0.891914   -0.514947   -0.984650<br>h     0.891914   -0.514947   -0.984650<br>f     0.000000    0.000000    0.752306<br>end}<br>rhf;occ,7,2;wf,18,1,0;<br>multi;occ,10,3;closed,4,0;wf,18,1,0;wf,17,1,1;wf,17,2,1;<br>mrci;occ,10,3;closed,4,0;wf,18,1,0;<br>mrci;occ,10,3;closed,4,0;wf,17,1,1;ref,2;<br>mrci;occ,10,3;closed,4,0;wf,17,2,1;ref,1;<br>exit;<br><br>The states x2a' and x2a" should come same, but the energetics are as
 follows<br><br>x2a'    -139.02151211<br>x2a"   -139.02470637<br><br>Thank you for spending your valuable time regarding my query.<br>                                                                                                                regards<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></tbody></table></div></td></tr></table><br>