[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
School of Chemistry
University of Hyderabad
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