[molpro-user] CCSD/eom

behnam nikoobakht bnikoobakht at yahoo.com
Thu Mar 10 14:43:27 CET 2016

Dear Molpro users,
I am calcuating the excitation energies for Acetone molecule using CCSD-eom method.The results of this calculation are in the output file (see attachment). What is strange for me is that there are huge 
differences among the calcuated excitation energies (see output)  and the experimental ones.The experimental values for the five lowest states are 4.43, 6.36, 7.36, 7.41 and 7.49.
I tried the larger basis set and observed the same issue. In the case of CC2 method, the same problemexsit. 
It seems that I am doing wrong in this calcuation, but I do not see any problem in my input file.Please let me know if you have some ideas for this issue.
Thank you very much for your help in advance,Behnam
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