<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px"><div style="" class="" dir="ltr" id="yiv5148247934yui_3_16_0_1_1426496310522_14916">Dear all, <br style="" class=""></div><div style="" class="" id="yui_3_16_0_1_1426585380483_10335" dir="ltr"><br style="" class=""></div><div style="" class="" id="yiv5148247934yui_3_16_0_1_1426496310522_14921" dir="ltr">I am doing RS2C caclaution. I have problem with RS2C method. this is my input:</div><div style="" class="" id="yiv5148247934yui_3_16_0_1_1426496310522_15006" dir="ltr"><br style="" class=""></div><div style="" class="" id="yiv5148247934yui_3_16_0_1_1426496310522_14995" dir="ltr">***,test<br style="" class=""> gprint,basis<br style="" class=""> gexpec,dm,sm,qm<br style="" class=""> !<br style="" class=""> basis={C=cc-pCVTZ;H=cc-pVTZ}<br style="" class=""> geometry={<br style="" class=""> angstrom<br style="" class="">...</div><div style="" class="" id="yiv5148247934yui_3_16_0_1_1426496310522_15100" dir="ltr">10 atoms<br style="" class=""></div><div style="" class="" id="yiv5148247934yui_3_16_0_1_1426496310522_15008" dir="ltr">}</div><div style="" class="" id="yiv5148247934yui_3_16_0_1_1426496310522_15019" dir="ltr"> hf<br style="" class=""> wf,29,4,1;<br style="" class=""> orbprint,50<br style="" class=""> {multi;occ,7,2,6,2<br style="" class=""> closed,5,0,5,0<br style="" class=""> wf,29,4,1;wf,29,2,1;wf,29,1,1;state,3;wf,29,3,1;state,2<br style="" class=""> natorb,ci,print;<br style="" class=""> thresh,0.03<br style="" class=""> orbprint,20}</div><div style="" class="" id="yiv5148247934yui_3_16_0_1_1426496310522_15039" dir="ltr"> {rs2c,nocheck<br style="" class=""> wf,29,4,1;<br style="" class=""> orbital,ignore_error;<br style="" class=""> state,1,1<br style="" class=""> thresh,printci=0.03<br style="" class=""> print,ref=0,ref=1}<br style="" class=""> {rs2c,nocheck,shift=0.20<br style="" class=""> wf,29,2,1;<br style="" class=""> orbital,ignore_error;<br style="" class=""> state,1,1<br style="" class=""> thresh,printci=0.03<br style="" class=""> print,ref=0,ref=1}<br style="" class=""> {rs2c,nocheck,shift=0.20<br style="" class=""> wf,29,1,1;<br style="" class=""> orbital,ignore_error;<br style="" class=""> state,3,1,2,3<br style="" class=""> thresh,printci=0.03<br style="" class=""> print,ref=0,ref=1}<br style="" class=""> {rs2c,nocheck,shift=0.20<br style="" class=""> wf,29,3,1;<br style="" class=""> orbital,ignore_error;<br style="" class=""> state,2,1,2<br style="" class=""> thresh,printci=0.03<br style="" class=""> print,ref=0,ref=1}<br style="" class="">----</div><div style="" class="" id="yiv5148247934yui_3_16_0_1_1426496310522_15082" dir="ltr">Then I have the following error:</div><div style="" class="" id="yiv5148247934yui_3_16_0_1_1426496310522_15135" dir="ltr"><br style="" class=""></div><div style="" class="" id="yiv5148247934yui_3_16_0_1_1426496310522_15136" dir="ltr"> Negative denominators were detected.<br style="" class=""> Inspect the output and use a level shift to remove them.<br style="" class=""> In alternative, if negative denominators only<br style="" class=""> appeared in spaces S0 and/or I0, the hybrid<br style="" class=""> functional CIPT2 (MRCI+CASPT2) can be used.</div><div style="" class="" id="yiv5148247934yui_3_16_0_1_1426496310522_15143" dir="ltr"><br style="" class=""></div><div dir="ltr" id="yui_3_16_0_1_1426618445809_2805" style="" class="">Is there any suggestion?</div><div id="yui_3_16_0_1_1426618445809_2933" dir="ltr" style="" class=""><br></div><div id="yui_3_16_0_1_1426618445809_2934" dir="ltr" style="" class="">Thank you very much in advance <br></div><div id="yui_3_16_0_1_1426618445809_2935" dir="ltr" style="" class="">Behnam<br style="" class=""></div></div></body></html>