<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px"><div id="yui_3_16_0_1_1457616110886_2547">Dear Molpro users,</div><div id="yui_3_16_0_1_1457616110886_2615"><br></div><div id="yui_3_16_0_1_1457616110886_2616">I am calcuating the excitation energies for Acetone molecule using CCSD-eom method.</div><div id="yui_3_16_0_1_1457616110886_2766">The results of this calculation are in the output file (see attachment). What is strange for me is that there are huge <br></div><div id="yui_3_16_0_1_1457616110886_2767" dir="ltr">differences among the calcuated excitation energies (see output) and the experimental ones.</div><div id="yui_3_16_0_1_1457616110886_2837" dir="ltr">The experimental values for the five lowest states are 4.43, 6.36, 7.36, 7.41 and 7.49.</div><div id="yui_3_16_0_1_1457616110886_3041" dir="ltr"><br></div><div id="yui_3_16_0_1_1457616110886_3042" dir="ltr">I tried the larger basis set and observed the same issue. In the case of CC2 method, the same problem</div><div id="yui_3_16_0_1_1457616110886_3158" dir="ltr">exsit. </div><div id="yui_3_16_0_1_1457616110886_3107" dir="ltr"><br></div><div id="yui_3_16_0_1_1457616110886_3108" dir="ltr">It seems that I am doing wrong in this calcuation, but I do not see any problem in my input file.</div><div id="yui_3_16_0_1_1457616110886_3109" dir="ltr">Please let me know if you have some ideas for this issue.</div><div id="yui_3_16_0_1_1457616110886_3110" dir="ltr"><br></div><div id="yui_3_16_0_1_1457616110886_3111" dir="ltr">Thank you very much for your help in advance,</div><div id="yui_3_16_0_1_1457616110886_3112" dir="ltr">Behnam<br></div></div></body></html>