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

Tatiana Korona tania at tiger.chem.uw.edu.pl
Thu Jun 24 11:22:02 BST 2010

I cannot help without more details (input that fails)!

Best wishes,


On Wed, 23 Jun 2010, Rajagopala Reddy seelam wrote:

> 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

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND

`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)

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