[molpro-user] uneven occupations and oscillator strenghts with eom-ccsd reg

Rajagopala Reddy seelam srgreddyseelam at yahoo.co.in
Wed Jun 23 10:48:56 BST 2010

Dear Molpro users and developers,

I carried out an eom-ccsd calculation to get excitation energies and oscillator strengths using molpro 2006.2 version. But the results suggests there is a problem. Occupation and oscillator strengths are too high in some cases (around 900 for occupation in one orbital and 1300 in oscillator strength). I thick this is due to unconvergence of residuum. Norm of residuum is  0.1030172293E+06

How to make this property to converge, I did not find information any where in manual.
Thank you for your cooperation 

   Best regards,                                                                                                       
                                                                 S.Rajagopala Reddy
                                                                                      Prof.Mahapatra lab
                                                                                      School of Chemistry
                                                                                  University of Hyderabad

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