<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><br>Dear molpro users,<br><br>        I am trying to do mrci calculations on distorted geometry of  B5 cluster.I had the follwing geometry corresponds to c1 point group.But I need cs point group.How can I specify that.I know we can do it if we write geometry in z-matrix form.but I need Cartesian coordinate format.Can I specify my point group (cs) explicitly in Cartesian coordinate form.<br><br> The following is my input<br><br>  !Distortion along normal mode N   1 by + 0.250 Q<br> ***,coupling constants<br> memory,450,m<br> basis = aug-cc-pvdz<br> geomtyp = xyz<br> geometry = {5,<br> cartecian<br>  b       0.024797       0.000000       0.699938<br> 
 b      -0.013876       1.631230       0.531535<br>  b       0.001478       0.810264      -0.881504<br>  b       0.001477      -0.810264      -0.881504<br>  b      -0.013876      -1.631230       0.531535<br> end}<br> hf;occ,13;wf,26,1,0;set,charge=-1;<br> multi;occ,17;closed,9;wf,26,1,0;set,charge=-1;<br> mrci;occ,17;closed,9;wf,26,1,0;set,charge=-1;<br><br>Thank you in advance<br>  <br><span style="color: rgb(255, 64, 64); font-style:
 italic;">                                                                                 Rajagopala Reddy.Seelam</span><br><div style="text-align: right;"><span style="color: rgb(255, 64, 64);"></span></div></td></tr></table><br>
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